2-(5-chloropyridin-3-yl)ethan-1-amine

• ChemBase ID: 814986
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: C(Cc1cncc(c1)Cl)N
• Canonical SMILES: NCCc1cncc(c1)Cl
• InChI: InChI=1S/C7H9ClN2/c8-7-3-6(1-2-9)4-10-5-7/h3-5H,1-2,9H2
• InChIKey: ZUIWNFMMKQJNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloropyridin-3-yl)ethanamine
• Synonyms: 2-(5-chloropyridin-3-yl)ethanamine

Database IDs

• CAS Number: 1060802-14-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2290542
• LogD (pH = 7.4): -1.4343976
• Log P: 0.77404773
• Molar Refractivity: 41.9343 cm^3
• Polarizability: 16.441761 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%