[4-(1H-1,3-benzodiazol-1-yl)-2-chlorophenyl]methanamine dihydrochloride

• ChemBase ID: 242005
• Molecular Formular: C14H14Cl3N3
• Molecular Mass: 330.64006
• Monoisotopic Mass: 329.0253305
• SMILES: n1(cnc2c1cccc2)c1cc(c(cc1)CN)Cl.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1Cl)n1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C14H12ClN3.2ClH/c15-12-7-11(6-5-10(12)8-16)18-9-17-13-3-1-2-4-14(13)18;;/h1-7,9H,8,16H2;2*1H
• InChIKey: SRYVXKSTXFSGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,3-benzodiazol-1-yl)-2-chlorophenyl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(1,3-benzodiazol-1-yl)-2-chlorophenyl]methanamine dihydrochloride
• Synonyms: [4-(1H-1,3-benzodiazol-1-yl)-2-chlorophenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22565966
• PubChem SID: 164297915
• PubChem CID: 71756919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0733161
• LogD (pH = 7.4): 0.5055411
• Log P: 2.3898
• Molar Refractivity: 83.2403 cm^3
• Polarizability: 30.198322 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%