azetidine-2-carboxylic acid hydrochloride

• ChemBase ID: 796956
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: Cl.C1C(NC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1.Cl
• InChI: InChI=1S/C4H7NO2.ClH/c6-4(7)3-1-2-5-3;/h3,5H,1-2H2,(H,6,7);1H
• InChIKey: LPAHPJVNLPAUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: azetidine-2-carboxylic acid hydrochloride
• Synonyms: Azetidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 69539-48-6

CALCULATED PROPERTIES

• Acid pKa: 1.7564697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0860164
• LogD (pH = 7.4): -3.0861597
• Log P: -3.0859778
• Molar Refractivity: 23.4197 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: 98%