(2Z)-4-(carbamoylamino)-4-oxobut-2-enoic acid

• ChemBase ID: 295706
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: C(=C\C(=O)O)\C(=O)NC(=O)N
• Canonical SMILES: OC(=O)/C=C\C(=O)NC(=O)N
• InChI: InChI=1S/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)/b2-1-
• InChIKey: GWGLGTKSTGSWGQ-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(carbamoylamino)-4-oxobut-2-enoic acid
• IUPAC Traditional name: maleuric acid
• Synonyms: Maleic acid monoureide; Maleuric acid; N-Carbamoylmaleamic acid; N-氨基甲酰马来酸

Database IDs

• CAS Number: 105-61-3
• EC Number: 203-314-8
• MDL Number: MFCD00014790
• Beilstein Number: 1724683
• Merck Index: 145706
• PubChem SID: 180681237
• PubChem CID: 5356398

CALCULATED PROPERTIES

• Acid pKa: 3.154719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5125048
• LogD (pH = 7.4): -4.645881
• Log P: -1.1927942
• Molar Refractivity: 34.6718 cm^3
• Polarizability: 12.900129 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°C

Safety Information

• RTECS: EM9090000
• 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: 98%