methyl 6-amino-5-chloropyridine-2-carboxylate

• ChemBase ID: 801947
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(ccc(c1N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,1H3,(H2,9,10)
• InChIKey: LMOOGFVJQFRART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-chloropyridine-2-carboxylate
• Synonyms: METHYL 6-AMINO-5-CHLOROPYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 1260666-60-1

CALCULATED PROPERTIES

• Acid pKa: 19.345827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3143029
• LogD (pH = 7.4): 1.3144747
• Log P: 1.314477
• Molar Refractivity: 45.3731 cm^3
• Polarizability: 16.993525 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%