(2Z)-3-[benzyl(methyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 234059
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(/C=C\C(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)/C=C\C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H13NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)/b8-7-
• InChIKey: LFWYJFPYELUEKZ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[benzyl(methyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[benzyl(methyl)carbamoyl]prop-2-enoic acid
• Synonyms: (2Z)-4-[benzyl(methyl)amino]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD03193259
• PubChem SID: 164289969
• PubChem CID: 16226688

CALCULATED PROPERTIES

• Acid pKa: 3.678623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49736324
• LogD (pH = 7.4): -1.990738
• Log P: 1.3239683
• Molar Refractivity: 60.8352 cm^3
• Polarizability: 22.862896 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%