ethyl 4-chloro-6-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 297133
• Molecular Formular: C8H7ClN2O5
• Molecular Mass: 246.60458
• Monoisotopic Mass: 246.00434901
• SMILES: O(C(=O)c1c(c(c(nc1)O)[N+](=O)[O-])Cl)CC
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(cnc1O)C(=O)OCC
• InChI: InChI=1S/C8H7ClN2O5/c1-2-16-8(13)4-3-10-7(12)6(5(4)9)11(14)15/h3H,2H2,1H3,(H,10,12)
• InChIKey: FETZVQJUBMRFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-hydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 4-chloro-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate; 4-Chloro-6-hydroxy-5-nitronicotinic acid ethyl ester; Ethyl 4-chloro-6-hydroxy-5-nitronicotinate

Database IDs

• CAS Number: 1210835-74-7
• MDL Number: MFCD22989339
• PubChem SID: 180682664
• PubChem CID: 59225818

CALCULATED PROPERTIES

• Acid pKa: 7.3104467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9442459
• LogD (pH = 7.4): 1.6132355
• Log P: 1.9507794
• Molar Refractivity: 54.0947 cm^3
• Polarizability: 20.429153 Å^3
• Polar Surface Area: 102.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%