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

• ChemBase ID: 295958
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: COc1ccccc1NC(=O)/C=C\C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-
• InChIKey: HGLMERMZXFKZOL-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(2-methoxyphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(2-methoxyphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(2-Methoxyanilino)-4-oxobut-2-enoic acid; N-(2-Methoxyphenyl)maleamic acid; N-(2-甲氧苯基)马来酸

Database IDs

• CAS Number: 36847-94-6
• MDL Number: MFCD00020460
• PubChem SID: 180681489
• PubChem CID: 1551103

CALCULATED PROPERTIES

• Acid pKa: 3.1327515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1044893
• LogD (pH = 7.4): -2.2208285
• Log P: 1.2357163
• Molar Refractivity: 59.3475 cm^3
• Polarizability: 21.73124 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

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%