(2Z)-3-[(naphthalen-1-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 58699
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=C\C(=O)Nc1cccc2c1cccc2)\C(=O)O
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)/C=C\C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,15,16)(H,17,18)/b9-8-
• InChIKey: DNIIAZFRGKFYSJ-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(naphthalen-1-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(naphthalen-1-yl)carbamoyl]prop-2-enoic acid
• Synonyms: (2Z)-4-(1-Naphthylamino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 306935-75-1
• MDL Number: MFCD00021446
• PubChem SID: 162063462
• PubChem CID: 1549986

CALCULATED PROPERTIES

• Acid pKa: 3.5643055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45308837
• LogD (pH = 7.4): -0.9723017
• Log P: 2.3828642
• Molar Refractivity: 69.3345 cm^3
• Polarizability: 26.66263 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false