1-(2-chloropyridin-4-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 814885
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: C1(CC1)(C(=O)O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C9H8ClNO2/c10-7-5-6(1-4-11-7)9(2-3-9)8(12)13/h1,4-5H,2-3H2,(H,12,13)
• InChIKey: IHNOGJMTHCZPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-4-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-chloropyridin-4-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-chloropyridin-4-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060811-78-0

CALCULATED PROPERTIES

• Acid pKa: 3.2986019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3410924
• LogD (pH = 7.4): -1.5757123
• Log P: 1.8528183
• Molar Refractivity: 48.3481 cm^3
• Polarizability: 18.576906 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%