1-methylazetidine-3-carboxylic acid

• ChemBase ID: 63244
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1N(C)CC1C(=O)O
• Canonical SMILES: CN1CC(C1)C(=O)O
• InChI: InChI=1S/C5H9NO2/c1-6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: OQTWISXQJKXTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazetidine-3-carboxylic acid
• IUPAC Traditional name: 1-methylazetidine-3-carboxylic acid
• Synonyms: 1-Methylazetidine-3-carboxylic acid; 1-Methyl-3-azetidinecarboxylic acid

Database IDs

• CAS Number: 875629-26-8
• MDL Number: MFCD11520621
• PubChem SID: 162028983
• PubChem CID: 20653078

CALCULATED PROPERTIES

• Acid pKa: 3.1443245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0396187
• LogD (pH = 7.4): -3.0532763
• Log P: -3.0389614
• Molar Refractivity: 28.86 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%