1-(6-chloropyridin-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814883
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: C1(CC1)(C(=O)O)c1nc(ccc1)Cl
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(n1)Cl
• InChI: InChI=1S/C9H8ClNO2/c10-7-3-1-2-6(11-7)9(4-5-9)8(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: WUAGPRSQTJSTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(6-chloropyridin-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-76-8

CALCULATED PROPERTIES

• Acid pKa: 3.2818022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0372098
• LogD (pH = 7.4): -1.1915127
• Log P: 2.2386684
• Molar Refractivity: 47.9761 cm^3
• Polarizability: 18.577936 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%