methyl 2-amino-5-chloropyridine-3-carboxylate

• ChemBase ID: 804568
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: O(C(=O)c1cc(cnc1N)Cl)C
• Canonical SMILES: COC(=O)c1cc(Cl)cnc1N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3,(H2,9,10)
• InChIKey: PEYKGXOKTQNWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-chloropyridine-3-carboxylate
• Synonyms: 2-AMINO-5-CHLORO-NICOTINIC ACID METHYL ESTER

Database IDs

• CAS Number: 50735-33-6

CALCULATED PROPERTIES

• Acid pKa: 18.683409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7767144
• LogD (pH = 7.4): 1.7786025
• Log P: 1.7786266
• Molar Refractivity: 45.7451 cm^3
• Polarizability: 16.972424 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%