ethyl 5-amino-2-chloropyridine-4-carboxylate

• ChemBase ID: 65969
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(C(=O)OCC)c(cnc(c1)Cl)N
• Canonical SMILES: CCOC(=O)c1cc(Cl)ncc1N
• InChI: InChI=1S/C8H9ClN2O2/c1-2-13-8(12)5-3-7(9)11-4-6(5)10/h3-4H,2,10H2,1H3
• InChIKey: ZYJCTOLZHAXVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-chloropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-chloropyridine-4-carboxylate
• Synonyms: Ethyl 5-amino-2-chloropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD20486145
• PubChem SID: 162031708
• PubChem CID: 57457559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7611537
• LogD (pH = 7.4): 1.7611542
• Log P: 1.7611542
• Molar Refractivity: 51.2415 cm^3
• Polarizability: 18.83831 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%