1-(6-chloropyridin-3-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 800533
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C1(CCC1)(C(=O)O)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C10H10ClNO2/c11-8-3-2-7(6-12-8)10(9(13)14)4-1-5-10/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: TWKUGMFRFVOEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(6-CHLOROPYRIDIN-3-YL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4633288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26682544
• LogD (pH = 7.4): -1.0896896
• Log P: 2.297387
• Molar Refractivity: 52.9491 cm^3
• Polarizability: 20.402224 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%