benzyl 3-hydroxyazetidine-1-carboxylate

• ChemBase ID: 63229
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1(C(=O)OCc2ccccc2)CC(O)C1
• Canonical SMILES: OC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-10-6-12(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2
• InChIKey: XJWSNDGCJMGHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxyazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-hydroxyazetidine-1-carboxylate
• Synonyms: 1-Azetidinecarboxylic acid, 3-hydroxy-, phenylmethyl ester; 1-Cbz-3-Hydroxyazetidine; benzyl 3-hydroxyazetidine-1-carboxylate

Database IDs

• CAS Number: 128117-22-6
• MDL Number: MFCD09037849
• PubChem SID: 162028968
• PubChem CID: 10081755

CALCULATED PROPERTIES

• Acid pKa: 14.74719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95896816
• LogD (pH = 7.4): 0.95896816
• Log P: 0.95896816
• Molar Refractivity: 54.489 cm^3
• Polarizability: 21.342247 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.104

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%