(2-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 275464
• Molecular Formular: C12H13Cl3N2
• Molecular Mass: 291.60402
• Monoisotopic Mass: 290.01443147
• SMILES: c1(C(c2cnccc2)N)c(Cl)cccc1.Cl.Cl
• Canonical SMILES: Clc1ccccc1C(c1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C12H11ClN2.2ClH/c13-11-6-2-1-5-10(11)12(14)9-4-3-7-15-8-9;;/h1-8,12H,14H2;2*1H
• InChIKey: ZVZXRVLRQLPZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride
• Synonyms: (2-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD08544232
• PubChem SID: 164331374
• PubChem CID: 54593692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42940584
• LogD (pH = 7.4): 1.1727586
• Log P: 2.2696266
• Molar Refractivity: 61.4621 cm^3
• Polarizability: 24.252008 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%