1-benzylazetidine-2-carboxylic acid

• ChemBase ID: 91373
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(CC1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN1Cc1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-11(14)10-6-7-12(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
• InChIKey: WHUOCTPLGJOLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazetidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzylazetidine-2-carboxylic acid
• Synonyms: 1-Benzylazetane-2-carboxylic acid; 1-Benzylazetidine-2-carboxylic acid; 1-Benzyl-azetidine-2-carboxylic acid

Database IDs

• CAS Number: 18085-40-0
• MDL Number: MFCD04038976
• PubChem SID: 162078072
• PubChem CID: 288936

CALCULATED PROPERTIES

• Acid pKa: 1.6736771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2346716
• LogD (pH = 7.4): -1.240053
• Log P: -1.2347403
• Molar Refractivity: 53.327 cm^3
• Polarizability: 20.839527 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.328

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 96%