1,2-benzothiazol-3-amine

• ChemBase ID: 67611
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: s1nc(c2ccccc12)N
• Canonical SMILES: Nc1nsc2c1cccc2
• InChI: InChI=1S/C7H6N2S/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
• InChIKey: WIJQCPIRWXSWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzothiazol-3-amine
• IUPAC Traditional name: 1,2-benzothiazol-3-amine
• Synonyms: 1,2-Benzisothiazol-3-amine

Database IDs

• CAS Number: 23031-78-9
• MDL Number: MFCD00726295
• PubChem SID: 162033346
• PubChem CID: 89966

CALCULATED PROPERTIES

• Acid pKa: 18.885214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8027452
• LogD (pH = 7.4): 1.8039582
• Log P: 1.8039737
• Molar Refractivity: 43.2472 cm^3
• Polarizability: 16.751564 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%