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

• ChemBase ID: 815143
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: C(CCc1cnccc1Cl)N
• Canonical SMILES: NCCCc1cnccc1Cl
• InChI: InChI=1S/C8H11ClN2/c9-8-3-5-11-6-7(8)2-1-4-10/h3,5-6H,1-2,4,10H2
• InChIKey: GHPPJZYRIOMUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060809-11-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8333095
• LogD (pH = 7.4): -1.279299
• Log P: 1.2186164
• Molar Refractivity: 46.5353 cm^3
• Polarizability: 18.26914 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%