N-{4-chloro-2-[hydroxy(phenyl)methyl]phenyl}pyridine-4-carboxamide

• ChemBase ID: 157650
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: c1ccc(cc1)C(c1cc(ccc1NC(=O)c1ccncc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(c1ccccc1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)
• InChIKey: PFDCOZXELJAUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-2-[hydroxy(phenyl)methyl]phenyl}pyridine-4-carboxamide
• IUPAC Traditional name: inabenfide
• Synonyms: (RS)-4′-Chloro-2′-(α-hydroxybenzyl)isonicotinanilide; N-[4-Chloro-2-(hydroxyphenylmethyl)phenyl]-4-pyridinecarboxamide; Inabenfide

Database IDs

• CAS Number: 82211-24-3
• MDL Number: MFCD00210319
• Beilstein Number: 7042400
• PubChem SID: 162251787
• PubChem CID: 92401

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4682462
• Log P: 3.4683933
• Molar Refractivity: 95.3381 cm^3
• Polarizability: 35.941975 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.856862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.468155

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H15ClN2O2

DETAILS

Sigma Aldrich - 35351

Legal Information
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