(1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride

• ChemBase ID: 55685
• Molecular Formular: C11H17Cl2N3S
• Molecular Mass: 294.24378
• Monoisotopic Mass: 293.05202392
• SMILES: n1c([nH]c2c1cccc2)[C@@H](N)CCSC.Cl.Cl
• Canonical SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3S.2ClH/c1-15-7-6-8(12)11-13-9-4-2-3-5-10(9)14-11;;/h2-5,8H,6-7,12H2,1H3,(H,13,14);2*1H/t8-;;/m0../s1
• InChIKey: TWOXOTKMALMLKP-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride
• IUPAC Traditional name: (1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride
• Synonyms: [(1S)-1-(1H-Benzimidazol-2-yl)-3-(methylthio)-propyl]amine dihydrochloride

Database IDs

• CAS Number: 327072-88-8
• MDL Number: MFCD19442237
• PubChem SID: 162060448
• PubChem CID: 54758993

CALCULATED PROPERTIES

• Acid pKa: 11.4106865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97298473
• LogD (pH = 7.4): 0.65766996
• Log P: 1.6786315
• Molar Refractivity: 64.3515 cm^3
• Polarizability: 26.641178 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false