1-(4-chlorophenyl)azetidine-3-carboxylic acid

• ChemBase ID: 797800
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C1(CN(C1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO2/c11-8-1-3-9(4-2-8)12-5-7(6-12)10(13)14/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: JZXZRZQJWQECTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)azetidine-3-carboxylic acid
• Synonyms: 1-(4-Chloro-phenyl)-azetidine-3-carboxylic acid

Database IDs

• CAS Number: 1187933-29-4

CALCULATED PROPERTIES

• Acid pKa: 4.0606637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7210457
• LogD (pH = 7.4): -0.9474605
• Log P: 2.1811225
• Molar Refractivity: 54.1633 cm^3
• Polarizability: 20.519901 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%