1,3-benzothiazol-6-amine hydrochloride

• ChemBase ID: 257956
• Molecular Formular: C7H7ClN2S
• Molecular Mass: 186.66188
• Monoisotopic Mass: 186.00184691
• SMILES: n1csc2c1ccc(c2)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)scn2.Cl
• InChI: InChI=1S/C7H6N2S.ClH/c8-5-1-2-6-7(3-5)10-4-9-6;/h1-4H,8H2;1H
• InChIKey: SGVPWPBQPPZQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-6-amine hydrochloride
• IUPAC Traditional name: 6-benzothiazolamine hydrochloride
• Synonyms: 1,3-benzothiazol-6-amine hydrochloride

Database IDs

• MDL Number: MFCD11505583
• PubChem SID: 164313866
• PubChem CID: 23373997

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2824836
• LogD (pH = 7.4): 1.2845198
• Log P: 1.2845458
• Molar Refractivity: 41.8291 cm^3
• Polarizability: 16.747349 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%