2-(cyclopropylcarbamoyl)acetic acid

• ChemBase ID: 248335
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=O)(CC(=O)O)NC1CC1
• Canonical SMILES: O=C(CC(=O)O)NC1CC1
• InChI: InChI=1S/C6H9NO3/c8-5(3-6(9)10)7-4-1-2-4/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: QDHCAHFRQPSQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylcarbamoyl)acetic acid
• IUPAC Traditional name: 2-(cyclopropylcarbamoyl)acetic acid
• Synonyms: 2-(cyclopropylcarbamoyl)acetic acid

Database IDs

• MDL Number: MFCD16692538
• PubChem SID: 164304245
• PubChem CID: 62230230

CALCULATED PROPERTIES

• Acid pKa: 3.9167607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0383637
• LogD (pH = 7.4): -3.6536705
• Log P: -0.44881928
• Molar Refractivity: 32.9179 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%