N-benzyl-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 233154
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(C(=O)NCc2ccccc2)cc2c(cc1O)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2cc1O)NCc1ccccc1
• InChI: InChI=1S/C18H15NO2/c20-17-11-15-9-5-4-8-14(15)10-16(17)18(21)19-12-13-6-2-1-3-7-13/h1-11,20H,12H2,(H,19,21)
• InChIKey: VFKWHSRZSNRCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-benzyl-3-hydroxynaphthalene-2-carboxamide
• Synonyms: N-benzyl-3-hydroxy-2-naphthamide

Database IDs

• MDL Number: MFCD00578855
• PubChem SID: 164289064
• PubChem CID: 457311

CALCULATED PROPERTIES

• Acid pKa: 7.9629574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.106465
• LogD (pH = 7.4): 4.0038114
• Log P: 4.107947
• Molar Refractivity: 83.0768 cm^3
• Polarizability: 32.750393 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.625

Product Information

• Purity: 95%