(2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 23559
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=C\c1ccc(cc1)OC)(\C(=O)O)/NC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)O)/NC(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7+
• InChIKey: NPEYOJSWXAGTJW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoic acid
• Synonyms: 2-(Acetylamino)-3-(4-methoxyphenyl)acrylic acid

Database IDs

• CAS Number: 68280-85-3
• MDL Number: MFCD00993404
• PubChem SID: 160986866
• PubChem CID: 1550409

CALCULATED PROPERTIES

• Acid pKa: 3.179685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6549295
• LogD (pH = 7.4): -2.8075252
• Log P: 0.641423
• Molar Refractivity: 62.5918 cm^3
• Polarizability: 23.63804 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%