N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 109788
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H12ClNO2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,20H,(H,19,21)
• InChIKey: CUTAMZZNECWJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: 2-HYDROXY-3-NAPHTHOYL-M-CHLOROANILIDE

Database IDs

• CAS Number: 5442-40-0
• PubChem SID: 162096307
• PubChem CID: 79513

CALCULATED PROPERTIES

• Acid pKa: 7.6987405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.352369
• LogD (pH = 7.4): 4.1799183
• Log P: 4.355087
• Molar Refractivity: 84.8274 cm^3
• Polarizability: 32.91377 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212585

MP Biomedicals Rare Chemical collection