1-carbamoylcyclobutane-1-carboxylic acid

• ChemBase ID: 71281
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(C(=O)N)(C(=O)O)CCC1
• Canonical SMILES: NC(=O)C1(CCC1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H2,7,8)(H,9,10)
• InChIKey: IMVNGQDQHJICRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-carbamoylcyclobutane-1-carboxylic acid
• Synonyms: 1-Carbamoylcyclobutane-1-carboxylic acid; Cyclobutane-1,1-dicarboxylic acid MonoaMide

Database IDs

• CAS Number: 845621-11-6
• MDL Number: MFCD04114274
• PubChem SID: 162036871
• PubChem CID: 11378556

CALCULATED PROPERTIES

• Acid pKa: 3.8188653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7421935
• LogD (pH = 7.4): -3.3118339
• Log P: -0.05821654
• Molar Refractivity: 32.6843 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C
• Hydrophobicity(logP): -0.433

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; 95%; 97%