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

• ChemBase ID: 287712
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: O=C(OC)c1c(N)nc(Cl)cc1Cl
• Canonical SMILES: COC(=O)c1c(Cl)cc(nc1N)Cl
• InChI: InChI=1S/C7H6Cl2N2O2/c1-13-7(12)5-3(8)2-4(9)11-6(5)10/h2H,1H3,(H2,10,11)
• InChIKey: HJZKXHRUERDKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1044872-40-3
• MDL Number: MFCD16660199
• PubChem SID: 180673243
• PubChem CID: 46856279

CALCULATED PROPERTIES

• Acid pKa: 17.716492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.602842
• LogD (pH = 7.4): 2.6028483
• Log P: 2.6028485
• Molar Refractivity: 51.6112 cm^3
• Polarizability: 19.021275 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%