N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 69340
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c1c(c(cc2ccccc12)O)C(=O)Nc1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2cc1O)Cl
• InChI: InChI=1S/C18H14ClNO3/c1-23-17-7-6-13(19)10-15(17)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)21/h2-10,21H,1H3,(H,20,22)
• InChIKey: WWXPGBMLOCYWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• Synonyms: N-(5-Chloro-2-methoxyphenyl)-3-hydroxy-2-naphthamide; N-(5-Chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

Database IDs

• CAS Number: 137-52-0
• MDL Number: MFCD00051171
• PubChem SID: 162035067
• PubChem CID: 67305

CALCULATED PROPERTIES

• Acid pKa: 7.696328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.194682
• LogD (pH = 7.4): 4.021451
• Log P: 4.1974154
• Molar Refractivity: 91.2906 cm^3
• Polarizability: 35.41877 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%