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

• ChemBase ID: 254793
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C(=O)(NC1CC1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C13H13NO3/c15-12(16)8-3-9-1-4-10(5-2-9)13(17)14-11-6-7-11/h1-5,8,11H,6-7H2,(H,14,17)(H,15,16)/b8-3+
• InChIKey: FFXXWFKUBVGRPU-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
• Synonyms: 3-{4-[(cyclopropylamino)carbonyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD09863377
• PubChem SID: 164310703
• PubChem CID: 28760321

CALCULATED PROPERTIES

• Acid pKa: 3.7856097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04014675
• LogD (pH = 7.4): -1.5929734
• Log P: 1.6759671
• Molar Refractivity: 64.2462 cm^3
• Polarizability: 23.83663 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%