(2E)-3-[(naphthalen-2-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 251038
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(/C=C/C(=O)O)Nc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)/C=C/C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(7-8-14(17)18)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,15,16)(H,17,18)/b8-7+
• InChIKey: MJBXLSQXZHYTSR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(naphthalen-2-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(naphthalen-2-yl)carbamoyl]prop-2-enoic acid
• Synonyms: (2E)-3-(naphthalen-2-ylcarbamoyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD00427217
• PubChem SID: 164306948
• PubChem CID: 5399556

CALCULATED PROPERTIES

• Acid pKa: 3.6757543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5606339
• LogD (pH = 7.4): -0.93221587
• Log P: 2.3828642
• Molar Refractivity: 69.3345 cm^3
• Polarizability: 26.660181 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%