2,1-benzothiazol-3-amine

• ChemBase ID: 123008
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c12c(snc1cccc2)N
• Canonical SMILES: Nc1snc2c1cccc2
• InChI: InChI=1S/C7H6N2S/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,8H2
• InChIKey: JSKJAICVFPRVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1-benzothiazol-3-amine
• IUPAC Traditional name: 2,1-benzothiazol-3-amine
• Synonyms: benzo[c]isothiazol-3-amine

Database IDs

• PubChem SID: 162217361
• PubChem CID: 12293058

CALCULATED PROPERTIES

• Acid pKa: 18.308613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6511607
• LogD (pH = 7.4): 1.6552045
• Log P: 1.6552564
• Molar Refractivity: 41.9375 cm^3
• Polarizability: 16.760824 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true