2-chloro-N-(furan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 86884
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: O=C(c1ccnc(c1)Cl)NCc1ccco1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C11H9ClN2O2/c12-10-6-8(3-4-13-10)11(15)14-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15)
• InChIKey: VKBAYCJFHARJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-(fur-2-ylmethyl)isonicotinamide

Database IDs

• MDL Number: MFCD01934953
• PubChem SID: 162074000
• PubChem CID: 2800680

CALCULATED PROPERTIES

• Acid pKa: 13.57343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4388309
• LogD (pH = 7.4): 1.4388311
• Log P: 1.4388313
• Molar Refractivity: 60.7458 cm^3
• Polarizability: 22.560675 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant