ethyl 2-amino-5-chloropyridine-3-carboxylate

• ChemBase ID: 289426
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: O=C(OCC)c1c(N)ncc(Cl)c1
• Canonical SMILES: CCOC(=O)c1cc(Cl)cnc1N
• InChI: InChI=1S/C8H9ClN2O2/c1-2-13-8(12)6-3-5(9)4-11-7(6)10/h3-4H,2H2,1H3,(H2,10,11)
• InChIKey: QFAFZWZBZJZCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-chloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-chloropyridine-3-carboxylate
• Synonyms: Ethyl 2-amino-5-chloronicotinate

Database IDs

• CAS Number: 169495-51-6
• PubChem SID: 180674957
• PubChem CID: 18980364

CALCULATED PROPERTIES

• Acid pKa: 18.678745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1335292
• LogD (pH = 7.4): 2.1354105
• Log P: 2.1354346
• Molar Refractivity: 50.4937 cm^3
• Polarizability: 18.79283 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%