2-(methylcarbamoyl)acetic acid

• ChemBase ID: 37706
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(C(=O)NC)C(=O)O
• Canonical SMILES: CNC(=O)CC(=O)O
• InChI: InChI=1S/C4H7NO3/c1-5-3(6)2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
• InChIKey: ANSCABGFLRQFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylcarbamoyl)acetic acid
• IUPAC Traditional name: 2-(methylcarbamoyl)acetic acid
• Synonyms: 3-(Methylamino)-3-oxopropanoic acid; 2-(methylcarbamoyl)acetic acid

Database IDs

• CAS Number: 42105-98-6
• MDL Number: MFCD06208488
• PubChem SID: 161001013
• PubChem CID: 170607

CALCULATED PROPERTIES

• Acid pKa: 3.8693395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5496445
• LogD (pH = 7.4): -4.1435456
• Log P: -0.9143838
• Molar Refractivity: 25.7067 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.907

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%