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

• ChemBase ID: 288148
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: Cc1c(NC(=O)c2cc3c(cccc3)cc2O)cc(Cl)cc1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)C
• InChI: InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)
• InChIKey: XZOACPDZZYNJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135-63-7
• MDL Number: MFCD00021636
• PubChem SID: 180673679
• PubChem CID: 67275

CALCULATED PROPERTIES

• Acid pKa: 7.6985607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.865789
• LogD (pH = 7.4): 4.6932807
• Log P: 4.8685083
• Molar Refractivity: 89.8686 cm^3
• Polarizability: 34.676685 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%