N-phenylazetidine-3-carboxamide hydrochloride

• ChemBase ID: 62256
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: Cl.C(=O)(Nc1ccccc1)C1CNC1
• Canonical SMILES: O=C(C1CNC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c13-10(8-6-11-7-8)12-9-4-2-1-3-5-9;/h1-5,8,11H,6-7H2,(H,12,13);1H
• InChIKey: BHQOWVYWHVYYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylazetidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylazetidine-3-carboxamide hydrochloride
• Synonyms: Azetidine-3-carboxylic acid (3-methoxy-phenyl)-amide hydrochloride

Database IDs

• MDL Number: MFCD16621944
• PubChem SID: 162027995
• PubChem CID: 71298619

CALCULATED PROPERTIES

• Acid pKa: 13.922908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4176686
• LogD (pH = 7.4): -1.2382202
• Log P: 0.73721164
• Molar Refractivity: 51.8426 cm^3
• Polarizability: 19.687483 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false