1-cyclohexylazetidine-2-carboxylic acid

• ChemBase ID: 11428
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C1C(N(C1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C1CCCCC1
• InChI: InChI=1S/C10H17NO2/c12-10(13)9-6-7-11(9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,12,13)
• InChIKey: BFUBLGGCORUBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylazetidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclohexylazetidine-2-carboxylic acid
• Synonyms: 1-Cyclohexyl-azetidine-2-carboxylic acid; 1-Cyclohexyl-2-azetidinecarboxylic acid

Database IDs

• CAS Number: 18085-39-7
• MDL Number: MFCD03274779
• PubChem SID: 160974735
• PubChem CID: 282399

CALCULATED PROPERTIES

• Acid pKa: 1.8408837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1628282
• LogD (pH = 7.4): -1.163077
• Log P: -1.1627831
• Molar Refractivity: 49.7286 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false