(ethylcarbamoyl)formic acid

• ChemBase ID: 72232
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(=O)(C(=O)O)NCC
• Canonical SMILES: CCNC(=O)C(=O)O
• InChI: InChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
• InChIKey: DXRIITVFSTUKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylcarbamoyl)formic acid
• IUPAC Traditional name: (ethylcarbamoyl)formic acid
• Synonyms: (Ethylamino)(oxo)acetic acid

Database IDs

• PubChem SID: 162104062
• PubChem CID: 12583007

CALCULATED PROPERTIES

• Acid pKa: 2.9798493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9793653
• LogD (pH = 7.4): -3.968169
• Log P: -0.49021018
• Molar Refractivity: 25.9061 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT