methyl 6-amino-2-chloropyridine-3-carboxylate

• ChemBase ID: 801159
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: O(C(=O)c1ccc(nc1Cl)N)C
• Canonical SMILES: COC(=O)c1ccc(nc1Cl)N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-3-5(9)10-6(4)8/h2-3H,1H3,(H2,9,10)
• InChIKey: IOTUSFIIARZCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-2-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-2-chloropyridine-3-carboxylate
• Synonyms: 6-AMINO-2-CHLORO-NICOTINIC ACID METHYL ESTER

Database IDs

• CAS Number: 1004294-64-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3487705
• LogD (pH = 7.4): 1.3488034
• Log P: 1.3488038
• Molar Refractivity: 46.8064 cm^3
• Polarizability: 17.043882 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%