2,6-dichloro-N-(2,2-dimethoxyethyl)pyridine-4-carboxamide

• ChemBase ID: 86498
• Molecular Formular: C10H12Cl2N2O3
• Molecular Mass: 279.11988
• Monoisotopic Mass: 278.02249761
• SMILES: n1c(cc(cc1Cl)C(=O)NCC(OC)OC)Cl
• Canonical SMILES: COC(CNC(=O)c1cc(Cl)nc(c1)Cl)OC
• InChI: InChI=1S/C10H12Cl2N2O3/c1-16-9(17-2)5-13-10(15)6-3-7(11)14-8(12)4-6/h3-4,9H,5H2,1-2H3,(H,13,15)
• InChIKey: MEGJBYRKSOARKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(2,2-dimethoxyethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(2,2-dimethoxyethyl)pyridine-4-carboxamide
• Synonyms: 2,6-dichloro-N-(2,2-dimethoxyethyl)isonicotinamide

Database IDs

• MDL Number: MFCD02180795
• PubChem SID: 162073614
• PubChem CID: 2799106

CALCULATED PROPERTIES

• Acid pKa: 13.395904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7102604
• LogD (pH = 7.4): 1.7102602
• Log P: 1.7102605
• Molar Refractivity: 66.433 cm^3
• Polarizability: 25.0759 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true