[2-(pyridin-3-yl)phenyl]methanamine dihydrochloride

• ChemBase ID: 88000
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: n1cc(ccc1)c1c(cccc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccccc1c1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-8-10-4-1-2-6-12(10)11-5-3-7-14-9-11;;/h1-7,9H,8,13H2;2*1H
• InChIKey: SSFBEGXFELCUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-3-yl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(pyridin-3-yl)phenyl]methanamine dihydrochloride
• Synonyms: 1-(2-pyridin-3-ylphenyl)methanamine dihydrochloride; 1-(2-Pyridin-3-ylphenyl)methylamine dihydrochloride; 2-(Pyridin-3-yl)benzylamine dihydrochloride 97%

Database IDs

• CAS Number: 859833-18-4
• MDL Number: MFCD08060476
• PubChem SID: 162075040
• PubChem CID: 18525754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5275693
• LogD (pH = 7.4): -0.66559666
• Log P: 1.5285672
• Molar Refractivity: 57.5107 cm^3
• Polarizability: 23.88618 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264.5-269.5°C

Safety Information

• Storage Warning: Toxic/Air Sensitive

Product Information

• Purity: 97%