1-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid

• ChemBase ID: 17562
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: N1(CC(C1)C(=O)O)Cc1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO2/c12-10-3-1-8(2-4-10)5-13-6-9(7-13)11(14)15/h1-4,9H,5-7H2,(H,14,15)
• InChIKey: CIGFGPCMKDFZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
• Synonyms: 1-(4-Chloro-benzyl)-azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07186512
• PubChem SID: 160980869
• PubChem CID: 3163334

CALCULATED PROPERTIES

• Acid pKa: 2.757329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6860134
• LogD (pH = 7.4): -0.8549088
• Log P: -0.6854613
• Molar Refractivity: 58.2774 cm^3
• Polarizability: 22.728497 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false