(2E)-3-[4-(carbamoylmethoxy)-3-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 35158
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: C(=O)(/C=C/c1cc(c(OCC(=O)N)cc1)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OCC(=O)N
• InChI: InChI=1S/C12H13NO5/c1-17-10-6-8(3-5-12(15)16)2-4-9(10)18-7-11(13)14/h2-6H,7H2,1H3,(H2,13,14)(H,15,16)/b5-3+
• InChIKey: ZDPCLIUSUWFDLB-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(carbamoylmethoxy)-3-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(carbamoylmethoxy)-3-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(2-Amino-2-oxoethoxy)-3-methoxyphenyl]-acrylic acid; (2E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD02256283
• PubChem SID: 160998465
• PubChem CID: 6176301

CALCULATED PROPERTIES

• Acid pKa: 3.7999814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2104292
• LogD (pH = 7.4): -2.7706068
• Log P: 0.49178442
• Molar Refractivity: 63.8931 cm^3
• Polarizability: 24.359163 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%