(2Z)-3-(methylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 301863
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CNC(=O)/C=C\C(=O)O
• Canonical SMILES: CNC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2-
• InChIKey: DFQUBYCHLQAFOW-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(methylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(methylcarbamoyl)prop-2-enoic acid
• Synonyms: Maleic acid monomethylamide; N-Methylmaleamic acid; N-甲基马来酸

Database IDs

• CAS Number: 6936-48-7
• EC Number: 230-062-6
• MDL Number: MFCD00014012
• Beilstein Number: 1905722

CALCULATED PROPERTIES

• Acid pKa: 3.5162854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6002986
• LogD (pH = 7.4): -3.9946718
• Log P: -0.62418085
• Molar Refractivity: 31.3259 cm^3
• Polarizability: 11.539296 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%