2-methyl-1,3-benzothiazol-6-amine

• ChemBase ID: 76239
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: s1c2cc(ccc2nc1C)N
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C8H8N2S/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3
• InChIKey: HFUJOSYKJMNSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-methyl-1,3-benzothiazol-6-amine
• Synonyms: 2-methyl-1,3-benzothiazol-6-ylamine; 2-methyl-1,3-benzothiazol-6-amine; 2-Methyl-1,3-benzothiazol-6-amine; 2-Methylbenzothiazol-6-amine; 6-Amino-2-methylbenzothiazole; 2-Methyl-1,3-benzothiazol-6-ylamine; 6-Amino-2-methyl-1,3-benzothiazole; 2-Methyl-benzothiazol-6-ylamine; 2-甲基苯并噻唑-6-胺

Database IDs

• CAS Number: 2941-62-0
• MDL Number: MFCD00160076
• PubChem SID: 162041146
• PubChem CID: 762831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4001501
• LogD (pH = 7.4): 1.4075158
• Log P: 1.4076105
• Molar Refractivity: 46.2698 cm^3
• Polarizability: 18.506306 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 121.5-124°C
• Partition Coefficient: 1.356
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

Sigma Aldrich - CBR00322

Other Notes
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Legal Information
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