1-(methylcarbamoyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 269239
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(CC1)(C(=O)NC)C(=O)O
• Canonical SMILES: CNC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-7-4(8)6(2-3-6)5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: ZHKJJVGESBQQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylcarbamoyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(methylcarbamoyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(methylcarbamoyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16669521
• PubChem SID: 164325149
• PubChem CID: 50989025

CALCULATED PROPERTIES

• Acid pKa: 3.8187306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.963216
• LogD (pH = 7.4): -3.5327897
• Log P: -0.27910915
• Molar Refractivity: 32.98 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.653

Product Information

• Purity: 95%