1-benzylazetidine-3-carboxylic acid

• ChemBase ID: 17393
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(CC(C1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
• InChIKey: XVFKOLZJNKMHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazetidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzylazetidine-3-carboxylic acid
• Synonyms: 1-Benzyl-azetidine-3-carboxylic acid; 1-Benzylazetane-3-carboxylic acid; 1-Benzyl-3-carboxyazetidine; 1-Benzylazetidine-3-carboxylic acid 97%; 1-Benzylazetidine-3-carboxylic acid

Database IDs

• CAS Number: 94985-27-0; 854431-12-2
• MDL Number: MFCD06752277
• PubChem SID: 160980700
• PubChem CID: 3161318

CALCULATED PROPERTIES

• Acid pKa: 3.193159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3139043
• LogD (pH = 7.4): -1.3301178
• Log P: -1.3131969
• Molar Refractivity: 53.4726 cm^3
• Polarizability: 20.83953 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%