(2E)-3-[(4-ethylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 40835
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(/C=C/C(=O)O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7+
• InChIKey: GYUHORVVZJAIKQ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-ethylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(4-ethylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Ethylanilino)-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD00175103
• PubChem SID: 162045598
• PubChem CID: 708727

CALCULATED PROPERTIES

• Acid pKa: 3.492441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3524334
• LogD (pH = 7.4): -1.0262525
• Log P: 2.3513777
• Molar Refractivity: 62.5265 cm^3
• Polarizability: 22.77759 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%