(propylcarbamoyl)formic acid

• ChemBase ID: 37682
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(C(=O)O)NCCC
• Canonical SMILES: CCCNC(=O)C(=O)O
• InChI: InChI=1S/C5H9NO3/c1-2-3-6-4(7)5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
• InChIKey: HHQMZOFGKZVJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propylcarbamoyl)formic acid
• IUPAC Traditional name: (propylcarbamoyl)formic acid
• Synonyms: Oxo(propylamino)acetic acid

Database IDs

• CAS Number: 81682-53-3
• MDL Number: MFCD09971257
• PubChem SID: 161000989
• PubChem CID: 15761643

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.4241545
• Log P: 0.032312233
• Molar Refractivity: 30.4301 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1460624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3074853

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false