phenyl(pyridin-2-yl)methanamine hydrochloride

• ChemBase ID: 79624
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1c(cccc1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccn1)c1ccccc1.Cl
• InChI: InChI=1S/C12H12N2.ClH/c13-12(10-6-2-1-3-7-10)11-8-4-5-9-14-11;/h1-9,12H,13H2;1H
• InChIKey: GVGSFONXPJCBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(pyridin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: phenyl(pyridin-2-yl)methanamine hydrochloride
• Synonyms: alpha-(Pyridin-2-yl)benzylamine hydrochloride; Phenyl(pyridin-2-yl)methylamine hydrochloride; 2-[Amino(phenyl)methyl]pyridine hydrochloride; phenyl(pyridin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 59575-91-6
• MDL Number: MFCD00102147
• PubChem SID: 162044387
• PubChem CID: 2775257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57473326
• LogD (pH = 7.4): 1.1116756
• Log P: 1.8992431
• Molar Refractivity: 56.2102 cm^3
• Polarizability: 22.437735 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-223°C; 235 - 237°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%