phenyl(pyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 31085
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: C(c1cnccc1)(c1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1cccnc1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-12(10-5-2-1-3-6-10)11-7-4-8-14-9-11;;/h1-9,12H,13H2;2*1H
• InChIKey: HRPXEYCURFOBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01603629
• PubChem SID: 160994392
• PubChem CID: 24844560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1560313
• LogD (pH = 7.4): 0.32330847
• Log P: 1.6655821
• Molar Refractivity: 56.6573 cm^3
• Polarizability: 22.436884 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