[5-(4-chlorophenyl)pyridin-3-yl]methanamine

• ChemBase ID: 796363
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: C(N)c1cncc(c1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1cncc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2/c13-12-3-1-10(2-4-12)11-5-9(6-14)7-15-8-11/h1-5,7-8H,6,14H2
• InChIKey: KHKZPUDQLZYPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(4-chlorophenyl)pyridin-3-yl]methanamine
• Synonyms: (5-(4-Chlorophenyl)pyridin-3-yl)MethanaMine

Database IDs

• CAS Number: 1260180-20-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8024824
• LogD (pH = 7.4): 0.419921
• Log P: 2.1326118
• Molar Refractivity: 62.3155 cm^3
• Polarizability: 25.641882 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%