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

• ChemBase ID: 35867
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=O)(/C=C/c1ccc(OCC(=O)N)cc1)O
• Canonical SMILES: NC(=O)COc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H11NO4/c12-10(13)7-16-9-4-1-8(2-5-9)3-6-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)/b6-3+
• InChIKey: OTKIEOABDRSFOB-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256074
• PubChem SID: 160999174
• PubChem CID: 7131717

CALCULATED PROPERTIES

• Acid pKa: 4.0057845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85447305
• LogD (pH = 7.4): -2.5062869
• Log P: 0.64945567
• Molar Refractivity: 57.4299 cm^3
• Polarizability: 21.808315 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 0.65

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%