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

• ChemBase ID: 301864
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: CCNC(=O)/C=C\C(=O)O
• Canonical SMILES: CCNC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-
• InChIKey: HBQGCOWNLUOCBU-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(ethylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(ethylcarbamoyl)prop-2-enoic acid
• Synonyms: Maleic acid monoethylamide; N-Ethylmaleamic acid; N-乙基马来酸

Database IDs

• CAS Number: 4166-67-0
• EC Number: 224-021-1
• MDL Number: MFCD00014013
• Beilstein Number: 1210030

CALCULATED PROPERTIES

• Acid pKa: 3.655356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1093836
• LogD (pH = 7.4): -3.5903163
• Log P: -0.26737294
• Molar Refractivity: 36.0745 cm^3
• Polarizability: 13.352694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

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

Product Information

• Purity: tech. 85%