(2Z)-3-{[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 296042
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: CCOC(=O)c1ccc(cc1)NC(=O)/C=C\C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7-
• InChIKey: PGHXVUXXQIGFAM-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-{[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-{[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid
• Synonyms: 4-[4-(Ethoxycarbonyl)anilino]-4-oxobut-2-enoic acid; N-(4-Carboethoxyphenyl)maleamic acid; N-(4-Ethoxycarbonylphenyl)maleamic acid; N-(4-乙氧羰基苯)马来酸

Database IDs

• CAS Number: 200126-82-5
• MDL Number: MFCD00063173
• PubChem SID: 180681573
• PubChem CID: 1562002

CALCULATED PROPERTIES

• Acid pKa: 2.8941283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8043638
• LogD (pH = 7.4): -1.7322185
• Log P: 1.7536725
• Molar Refractivity: 69.6582 cm^3
• Polarizability: 25.501862 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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%