2-chloro-N-(3-ethoxypropyl)pyridine-3-carboxamide

• ChemBase ID: 49796
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(C(=O)NCCCOCC)c(nccc1)Cl
• Canonical SMILES: CCOCCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-2-16-8-4-7-14-11(15)9-5-3-6-13-10(9)12/h3,5-6H,2,4,7-8H2,1H3,(H,14,15)
• InChIKey: YXCZDFIUPQTTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-ethoxypropyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-ethoxypropyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(3-ethoxypropyl)nicotinamide

Database IDs

• MDL Number: MFCD09816818
• PubChem SID: 162054559
• PubChem CID: 20115656

CALCULATED PROPERTIES

• Acid pKa: 12.623431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0239024
• LogD (pH = 7.4): 1.0239015
• Log P: 1.0239038
• Molar Refractivity: 64.3998 cm^3
• Polarizability: 24.157724 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false