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

• ChemBase ID: 237649
• Molecular Formular: C18H23Cl2N3S
• Molecular Mass: 384.36632
• Monoisotopic Mass: 383.09897411
• SMILES: n1(c(nc2c1cccc2)C(N)CCSC)Cc1ccccc1.Cl.Cl
• Canonical SMILES: CSCCC(c1nc2c(n1Cc1ccccc1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C18H21N3S.2ClH/c1-22-12-11-15(19)18-20-16-9-5-6-10-17(16)21(18)13-14-7-3-2-4-8-14;;/h2-10,15H,11-13,19H2,1H3;2*1H
• InChIKey: IHYXIAOVRQQCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1-benzyl-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride
• Synonyms: 1-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369986
• PubChem SID: 164293559
• PubChem CID: 71755974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9891805
• LogD (pH = 7.4): 2.6263018
• Log P: 3.6267807
• Molar Refractivity: 93.8608 cm^3
• Polarizability: 38.043785 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%