[1-(2-chloropyridin-3-yl)cyclopropyl]methanamine

• ChemBase ID: 814890
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: C(N)C1(CC1)c1c(nccc1)Cl
• Canonical SMILES: NCC1(CC1)c1cccnc1Cl
• InChI: InChI=1S/C9H11ClN2/c10-8-7(2-1-5-12-8)9(6-11)3-4-9/h1-2,5H,3-4,6,11H2
• InChIKey: SMBUQDLOGKELGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-chloropyridin-3-yl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(2-chloropyridin-3-yl)cyclopropyl]methanamine
• Synonyms: (1-(2-chloropyridin-3-yl)cyclopropyl)methanamine

Database IDs

• CAS Number: 1060811-88-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6948035
• LogD (pH = 7.4): -0.62474614
• Log P: 1.2734727
• Molar Refractivity: 50.0631 cm^3
• Polarizability: 19.441936 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%