6-chloro-N-(2-methoxyethyl)pyridine-3-carboxamide

• ChemBase ID: 260197
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(C(=O)NCCOC)cnc(cc1)Cl
• Canonical SMILES: COCCNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C9H11ClN2O2/c1-14-5-4-11-9(13)7-2-3-8(10)12-6-7/h2-3,6H,4-5H2,1H3,(H,11,13)
• InChIKey: NEASHCWKBUMQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methoxyethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(2-methoxyethyl)pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(2-methoxyethyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09805443
• PubChem SID: 164316107
• PubChem CID: 20113790

CALCULATED PROPERTIES

• Acid pKa: 13.747154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6071355
• LogD (pH = 7.4): 0.6071359
• Log P: 0.6071361
• Molar Refractivity: 54.7858 cm^3
• Polarizability: 20.489576 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%