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

• ChemBase ID: 24219
• Molecular Formular: C12H13Cl3N2
• Molecular Mass: 291.60402
• Monoisotopic Mass: 290.01443147
• SMILES: c1(C(c2cccnc2)N)ccc(cc1)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C12H11ClN2.2ClH/c13-11-5-3-9(4-6-11)12(14)10-2-1-7-15-8-10;;/h1-8,12H,14H2;2*1H
• InChIKey: XSFRXRPLVVYXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-chlorophenyl)(pyridin-3-yl)methanamine dihydrochloride
• Synonyms: C-(4-Chloro-phenyl)-C-pyridin-3-yl-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08544225
• PubChem SID: 160987526
• PubChem CID: 46736019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5290272
• LogD (pH = 7.4): 0.9805632
• Log P: 2.2696266
• Molar Refractivity: 61.4621 cm^3
• Polarizability: 24.246418 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false