methyl 3-amino-2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 78425
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: n1c(c(c(cc1Cl)C(=O)OC)N)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)nc(c1N)Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-13-7(12)3-2-4(8)11-6(9)5(3)10/h2H,10H2,1H3
• InChIKey: WJJUPJNQONPAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-amino-2,6-dichloropyridine-4-carboxylate
• Synonyms: Methyl 3-amino-2,6-dichloropyridine-4-carboxylate; Methyl 3-amino-2,6-dichloroisonicotinate

Database IDs

• CAS Number: 883107-62-8
• PubChem SID: 162043192
• PubChem CID: 2763082

CALCULATED PROPERTIES

• Acid pKa: 19.714897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.228568
• LogD (pH = 7.4): 2.228568
• Log P: 2.228568
• Molar Refractivity: 52.359 cm^3
• Polarizability: 19.048311 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%