1-(6-chloropyridin-3-yl)cyclopropan-1-amine

• ChemBase ID: 814880
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: C1(CC1)(N)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C1(N)CC1
• InChI: InChI=1S/C8H9ClN2/c9-7-2-1-6(5-11-7)8(10)3-4-8/h1-2,5H,3-4,10H2
• InChIKey: OQZPWQZTUHATOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)cyclopropan-1-amine
• Synonyms: 1-(6-chloropyridin-3-yl)cyclopropanamine

Database IDs

• CAS Number: 1060811-72-4

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8578364
• LogD (pH = 7.4): -0.7099346
• Log P: 1.0948969
• Molar Refractivity: 45.3414 cm^3
• Polarizability: 17.6752 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 98%