phenyl(pyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 101041
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: C(c1ncccc1)(c1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1ccccn1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-12(10-6-2-1-3-7-10)11-8-4-5-9-14-11;;/h1-9,12H,13H2;2*1H
• InChIKey: JPRMJNTZFIRAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(pyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: phenyl(pyridin-2-yl)methanamine dihydrochloride
• Synonyms: 1-phenyl-1-pyridin-2-ylmethanamine dihydrochloride

Database IDs

• CAS Number: 59575-91-6; 39930-11-5
• MDL Number: MFCD07289137
• PubChem SID: 162087549
• PubChem CID: 16246255

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

• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%
• Salt Data: 2HCl