azetidine-3-carboxylic acid hydrochloride

• ChemBase ID: 800894
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: Cl.C1(CNC1)C(=O)O
• Canonical SMILES: OC(=O)C1CNC1.Cl
• InChI: InChI=1S/C4H7NO2.ClH/c6-4(7)3-1-5-2-3;/h3,5H,1-2H2,(H,6,7);1H
• InChIKey: RNIZUCJGSDJAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azetidinecarboxylic acid hydrochloride
• Synonyms: Azetidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 102624-96-4

CALCULATED PROPERTIES

• Acid pKa: 3.0906904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1699233
• LogD (pH = 7.4): -3.1689212
• Log P: -3.168715
• Molar Refractivity: 23.5653 cm^3
• Polarizability: 9.473591 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%