2-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 49718
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1(C(=O)NCC2OCCC2)c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NCC1CCCO1
• InChI: InChI=1S/C11H13ClN2O2/c12-10-9(4-1-5-13-10)11(15)14-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,14,15)
• InChIKey: QHAIHCMNTWQEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(tetrahydro-2-furanylmethyl)-nicotinamide

Database IDs

• MDL Number: MFCD03384779
• PubChem SID: 162054481
• PubChem CID: 4105450

CALCULATED PROPERTIES

• Acid pKa: 12.588852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0726993
• LogD (pH = 7.4): 1.0726981
• Log P: 1.0727006
• Molar Refractivity: 61.997 cm^3
• Polarizability: 23.44507 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false