4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride

• ChemBase ID: 815878
• Molecular Formular: C7H11ClN2S
• Molecular Mass: 190.69364
• Monoisotopic Mass: 190.03314704
• SMILES: Cl.Nc1sc2c(n1)CCCC2
• Canonical SMILES: Nc1nc2c(s1)CCCC2.Cl
• InChI: InChI=1S/C7H10N2S.ClH/c8-7-9-5-3-1-2-4-6(5)10-7;/h1-4H2,(H2,8,9);1H
• InChIKey: CLQLOFQYFKYTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• Synonyms: 4,5,6,7-TETRAHYDRO-BENZOTHIAZOL-2-YLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 15951-21-0

CALCULATED PROPERTIES

• Acid pKa: 17.792479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7434683
• LogD (pH = 7.4): 1.9426792
• Log P: 1.9459722
• Molar Refractivity: 42.4366 cm^3
• Polarizability: 15.724993 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%