3-(4-chloropyridin-2-yl)propan-1-amine

• ChemBase ID: 815144
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: C(CCc1nccc(c1)Cl)N
• Canonical SMILES: NCCCc1cc(Cl)ccn1
• InChI: InChI=1S/C8H11ClN2/c9-7-3-5-11-8(6-7)2-1-4-10/h3,5-6H,1-2,4,10H2
• InChIKey: UPHQTDUFAHKFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloropyridin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-chloropyridin-2-yl)propan-1-amine
• Synonyms: 3-(4-chloropyridin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1060809-13-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9285382
• LogD (pH = 7.4): -1.4038198
• Log P: 1.0925323
• Molar Refractivity: 46.1115 cm^3
• Polarizability: 18.269327 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%