[5-(3,5-dichlorophenyl)pyridin-3-yl]methanamine

• ChemBase ID: 796846
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: C(N)c1cncc(c1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: NCc1cncc(c1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H10Cl2N2/c13-11-2-9(3-12(14)4-11)10-1-8(5-15)6-16-7-10/h1-4,6-7H,5,15H2
• InChIKey: OZPLZVQCVPUUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3,5-dichlorophenyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(3,5-dichlorophenyl)pyridin-3-yl]methanamine
• Synonyms: (5-(3,5-Dichlorophenyl)pyridin-3-yl)MethanaMine

Database IDs

• CAS Number: 1346692-02-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19718619
• LogD (pH = 7.4): 1.0294896
• Log P: 2.7366564
• Molar Refractivity: 67.1203 cm^3
• Polarizability: 27.471615 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%