1-(4-chloropyridin-3-yl)ethan-1-amine

• ChemBase ID: 815141
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: C(C)(N)c1cnccc1Cl
• Canonical SMILES: CC(c1cnccc1Cl)N
• InChI: InChI=1S/C7H9ClN2/c1-5(9)6-4-10-3-2-7(6)8/h2-5H,9H2,1H3
• InChIKey: XDCQXCLPSJSROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-chloropyridin-3-yl)ethanamine
• Synonyms: 1-(4-chloropyridin-3-yl)ethanamine

Database IDs

• CAS Number: 947749-64-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0308564
• LogD (pH = 7.4): -0.80299586
• Log P: 0.9019615
• Molar Refractivity: 41.5981 cm^3
• Polarizability: 16.506533 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%