(2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 296004
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: CCOc1ccc(cc1)NC(=O)/C=C\C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7-
• InChIKey: LMTIUWRMRAZPEN-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Ethoxyanilino)-4-oxobut-2-enoic acid; N-(4-Ethoxyphenyl)maleamic acid; N-(4-乙氧苯基)马来酸

Database IDs

• CAS Number: 108087-84-9
• MDL Number: MFCD00020477
• PubChem SID: 180681535
• PubChem CID: 1808883

CALCULATED PROPERTIES

• Acid pKa: 2.920394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9420381
• LogD (pH = 7.4): -1.8907895
• Log P: 1.5925243
• Molar Refractivity: 64.0961 cm^3
• Polarizability: 23.559132 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%