Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:03:03 UTC |
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Update Date | 2021-09-26 22:53:03 UTC |
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HMDB ID | HMDB0244929 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol |
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Description | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol, also known as (11C)6-OH-bta-1 or ((11)C)pib, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2 InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3 |
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Synonyms | Value | Source |
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((11)C)PIB | HMDB | 11C-PIB | HMDB | N-Methyl-(11C)2-(4'-(methylamino)phenyl)-6-hydroxybenzothiazole | HMDB | N-Methyl-2-(4'-methylaminophenyl)-6-hydroxybenzothiazole | HMDB | PIB benzothiazole | HMDB | Pittsburgh compound b | HMDB | (11C)6-OH-BTA-1 | HMDB | 2-(4'-(Methylamino)phenyl)-6-hydroxybenzothiazole | HMDB | 6-OH-BTA-1 | HMDB |
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Chemical Formula | C14H12N2OS |
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Average Molecular Weight | 256.32 |
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Monoisotopic Molecular Weight | 256.067034188 |
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IUPAC Name | 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol |
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Traditional Name | pittsburgh compound B |
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CAS Registry Number | Not Available |
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SMILES | CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2 |
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InChI Identifier | InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3 |
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InChI Key | ZQAQXZBSGZUUNL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazoles |
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Sub Class | Not Available |
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Direct Parent | Benzothiazoles |
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Alternative Parents | |
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Substituents | - 1,3-benzothiazole
- Phenylalkylamine
- Aniline or substituted anilines
- 1-hydroxy-2-unsubstituted benzenoid
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- Thiazole
- Azacycle
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C | 2834.0 | Semi standard non polar | 33892256 | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C | 2930.5 | Standard non polar | 33892256 | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C)C=C3S2)C=C1)[Si](C)(C)C | 2911.4 | Standard polar | 33892256 | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C | 3271.8 | Semi standard non polar | 33892256 | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C | 3354.6 | Standard non polar | 33892256 | 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,2TBDMS,isomer #1 | CN(C1=CC=C(C2=NC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3S2)C=C1)[Si](C)(C)C(C)(C)C | 3129.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-0490000000-283f6a0b4c49ba17e386 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 10V, Positive-QTOF | splash10-0a4i-0090000000-afb8ecd57226e48f45b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 20V, Positive-QTOF | splash10-0a4i-0090000000-afb8ecd57226e48f45b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 40V, Positive-QTOF | splash10-056r-6980000000-93ff1b19e4459e292371 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 10V, Negative-QTOF | splash10-0a4i-0090000000-0734a81fccc07b4dee2e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 20V, Negative-QTOF | splash10-0a4i-0190000000-c82feb49a5677d4a8b35 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol 40V, Negative-QTOF | splash10-0ufu-1930000000-cfcc0350058918fc2639 | 2021-10-12 | Wishart Lab | View Spectrum |
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