methyl 5-amino-6-chloropyridine-3-carboxylate

• ChemBase ID: 813072
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1cc(cc(c1Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,9H2,1H3
• InChIKey: BENHZYFIGMDHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-6-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-6-chloropyridine-3-carboxylate
• Synonyms: 5-AMINO-6-CHLORO-3-PYRIDINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 211915-96-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7543457
• LogD (pH = 7.4): 0.75434625
• Log P: 0.75434625
• Molar Refractivity: 46.4929 cm^3
• Polarizability: 17.033056 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%