ethyl 5-amino-4,6-dichloropyridine-3-carboxylate

• ChemBase ID: 45209
• Molecular Formular: C8H8Cl2N2O2
• Molecular Mass: 235.06732
• Monoisotopic Mass: 233.99628287
• SMILES: c1(c(c(c(nc1)Cl)N)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1Cl)N)Cl
• InChI: InChI=1S/C8H8Cl2N2O2/c1-2-14-8(13)4-3-12-7(10)6(11)5(4)9/h3H,2,11H2,1H3
• InChIKey: ORXJGLJHMZMKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4,6-dichloropyridine-3-carboxylate
• Synonyms: Ethyl 5-amino-4,6-dichloronicotinate

Database IDs

• CAS Number: 154012-16-5
• MDL Number: MFCD13193099
• PubChem SID: 162049972
• PubChem CID: 21781756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7151988
• LogD (pH = 7.4): 1.7151989
• Log P: 1.7151989
• Molar Refractivity: 56.0463 cm^3
• Polarizability: 20.838942 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%