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

• ChemBase ID: 243394
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: C(=O)(c1cc(c(cc1)O)Cl)NCc1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCc1cccnc1
• InChI: InChI=1S/C13H11ClN2O2/c14-11-6-10(3-4-12(11)17)13(18)16-8-9-2-1-5-15-7-9/h1-7,17H,8H2,(H,16,18)
• InChIKey: WUMLRIYKDUNQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522017
• PubChem SID: 164299304
• PubChem CID: 29298191

CALCULATED PROPERTIES

• Acid pKa: 6.9708743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7678812
• LogD (pH = 7.4): 1.293808
• Log P: 1.8548422
• Molar Refractivity: 69.2745 cm^3
• Polarizability: 26.212505 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%