(1S)-1-(6-chloropyridin-3-yl)ethan-1-amine

• ChemBase ID: 804621
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: N[C@@H](C)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)[C@@H](N)C
• InChI: InChI=1S/C7H9ClN2/c1-5(9)6-2-3-7(8)10-4-6/h2-5H,9H2,1H3/t5-/m0/s1
• InChIKey: OZVNENIAEVSUDT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(6-chloropyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(6-chloropyridin-3-yl)ethanamine
• Synonyms: (1S)-1-(6-CHLORO(3-PYRIDYL))ETHYLAMINE

Database IDs

• CAS Number: 579515-26-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8500806
• LogD (pH = 7.4): -0.8028352
• Log P: 1.1221387
• Molar Refractivity: 42.6594 cm^3
• Polarizability: 16.561203 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%