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

• ChemBase ID: 800534
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C1(CCC1)(C(=O)O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C10H10ClNO2/c11-8-6-7(2-5-12-8)10(9(13)14)3-1-4-10/h2,5-6H,1,3-4H2,(H,13,14)
• InChIKey: NKUCSEMBJLDFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-4-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-chloropyridin-4-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2-CHLOROPYRIDIN-4-YL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4634697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26432994
• LogD (pH = 7.4): -1.0904083
• Log P: 2.297387
• Molar Refractivity: 52.9491 cm^3
• Polarizability: 20.402527 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%