(methylcarbamoyl)formic acid

• ChemBase ID: 15004
• Molecular Formular: C3H5NO3
• Molecular Mass: 103.0767
• Monoisotopic Mass: 103.02694303
• SMILES: C(=O)(C(=O)O)NC
• Canonical SMILES: CNC(=O)C(=O)O
• InChI: InChI=1S/C3H5NO3/c1-4-2(5)3(6)7/h1H3,(H,4,5)(H,6,7)
• InChIKey: FMNLVGDFBCBTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylcarbamoyl)formic acid
• IUPAC Traditional name: (methylcarbamoyl)formic acid
• Synonyms: Oxalic acid mono-(N-methyl)-amide; Oxalic acid mono-N-methylamide

Database IDs

• CAS Number: 16732-57-3
• MDL Number: MFCD06245498
• PubChem SID: 160978311
• PubChem CID: 185684

CALCULATED PROPERTIES

• Acid pKa: 2.7675836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.523533
• LogD (pH = 7.4): -4.3441553
• Log P: -0.8470181
• Molar Refractivity: 21.1575 cm^3
• Polarizability: 8.200925 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 144-150°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%