(dimethylcarbamoyl)formic acid

• ChemBase ID: 15030
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(=O)(C(=O)O)N(C)C
• Canonical SMILES: CN(C(=O)C(=O)O)C
• InChI: InChI=1S/C4H7NO3/c1-5(2)3(6)4(7)8/h1-2H3,(H,7,8)
• InChIKey: YKFGLGXRUVEMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethylcarbamoyl)formic acid
• IUPAC Traditional name: (dimethylcarbamoyl)formic acid
• Synonyms: N,N-Dimethyloxamic acid; (Dimethylamino)(oxo)acetic acid; 2-(Dimethylamino)-2-oxoacetic acid

Database IDs

• CAS Number: 32833-96-8
• MDL Number: MFCD01971023
• PubChem SID: 160978337
• PubChem CID: 2760995

CALCULATED PROPERTIES

• Acid pKa: 2.973285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1201305
• LogD (pH = 7.4): -4.1022353
• Log P: -0.62334204
• Molar Refractivity: 26.0542 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-128°C(dec)

Safety Information

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

Product Information

• Purity: 98%