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

• ChemBase ID: 85406
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: N(c1cccc2ccccc12)C(=O)/C=C/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)
• InChIKey: DNIIAZFRGKFYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(naphthalen-1-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(naphthalen-1-yl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(1-naphthylamino)-4-oxobut-2-enoic acid; N-(α-NAPHTHYL)MALEAMIC ACID

Database IDs

• CAS Number: 306935-75-1
• MDL Number: MFCD00185901
• PubChem SID: 162072522
• PubChem CID: 708311

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

DETAILS

MP Biomedicals - 05216244

MP Biomedicals Rare Chemical collection