(diethylcarbamoyl)formic acid

• ChemBase ID: 59118
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(=O)O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C(=O)O)CC
• InChI: InChI=1S/C6H11NO3/c1-3-7(4-2)5(8)6(9)10/h3-4H2,1-2H3,(H,9,10)
• InChIKey: DCGDRZCGQSDERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diethylcarbamoyl)formic acid
• IUPAC Traditional name: (diethylcarbamoyl)formic acid
• Synonyms: (Diethylamino)(oxo)acetic acid

Database IDs

• CAS Number: 55441-26-4
• MDL Number: MFCD08726321
• PubChem SID: 162063881
• PubChem CID: 4180752

CALCULATED PROPERTIES

• Acid pKa: 3.2658439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1392694
• LogD (pH = 7.4): -3.3457968
• Log P: 0.09027386
• Molar Refractivity: 35.5514 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false