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

• ChemBase ID: 61906
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(nc(cc1)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3,(H2,9,10)
• InChIKey: JEIXBBIBJBCFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-chloropyridine-3-carboxylate
• Synonyms: Methyl 2-amino-6-chloronicotinate

Database IDs

• CAS Number: 849805-25-0
• MDL Number: MFCD17015967
• PubChem SID: 162027645
• PubChem CID: 57415887

CALCULATED PROPERTIES

• Acid pKa: 18.2893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9987723
• LogD (pH = 7.4): 1.9988034
• Log P: 1.9988037
• Molar Refractivity: 46.8064 cm^3
• Polarizability: 17.03115 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%