1-acetylazetidine-3-carboxylic acid

• ChemBase ID: 62249
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1(CC(C1)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)C
• InChI: InChI=1S/C6H9NO3/c1-4(8)7-2-5(3-7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: YFWJZEMJJMOQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylazetidine-3-carboxylic acid
• IUPAC Traditional name: 1-acetylazetidine-3-carboxylic acid
• Synonyms: 1-acetylazetidine-3-carboxylic acid; 1-Acetyl-azetidine-3-carboxylic acid

Database IDs

• CAS Number: 97628-91-6
• MDL Number: MFCD12406968
• PubChem SID: 162027988
• PubChem CID: 13374357

CALCULATED PROPERTIES

• Acid pKa: 4.1603584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4434223
• LogD (pH = 7.4): -4.147183
• Log P: -1.087148
• Molar Refractivity: 33.1312 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Partition Coefficient: -1.162
• Hydrophobicity(logP): -0.506

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%