2-chloro-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 49977
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(C(=O)NCc2ccncc2)c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NCc1ccncc1
• InChI: InChI=1S/C12H10ClN3O/c13-11-10(2-1-5-15-11)12(17)16-8-9-3-6-14-7-4-9/h1-7H,8H2,(H,16,17)
• InChIKey: AGUVJWDDWZKLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(4-pyridinylmethyl)nicotinamide

Database IDs

• MDL Number: MFCD03382940
• PubChem SID: 162054740
• PubChem CID: 4165114

CALCULATED PROPERTIES

• Acid pKa: 12.557793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0512269
• LogD (pH = 7.4): 1.1592886
• Log P: 1.1609123
• Molar Refractivity: 66.198 cm^3
• Polarizability: 24.767067 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false