3-chloro-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 243701
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: C(=O)(c1cc(c(cc1)O)Cl)NCc1ccncc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCc1ccncc1
• InChI: InChI=1S/C13H11ClN2O2/c14-11-7-10(1-2-12(11)17)13(18)16-8-9-3-5-15-6-4-9/h1-7,17H,8H2,(H,16,18)
• InChIKey: UCNUXBYRCNPIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 3-chloro-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD06932896
• PubChem SID: 164299611
• PubChem CID: 29564701

CALCULATED PROPERTIES

• Acid pKa: 6.972734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7307272
• LogD (pH = 7.4): 1.2932279
• Log P: 1.7721745
• Molar Refractivity: 69.2745 cm^3
• Polarizability: 26.21226 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%