ethyl 2-chloro-4-ethoxypyridine-3-carboxylate

• ChemBase ID: 64554
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1cnc(c(c1OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(OCC)ccnc1Cl
• InChI: InChI=1S/C10H12ClNO3/c1-3-14-7-5-6-12-9(11)8(7)10(13)15-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: YJRAXXFDDAXRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-ethoxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-ethoxypyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-4-ethoxypyridine-3-carboxylate

Database IDs

• CAS Number: 1171502-57-0
• MDL Number: MFCD09702463
• PubChem SID: 162030293
• PubChem CID: 44118258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391885
• LogD (pH = 7.4): 2.1392164
• Log P: 2.139217
• Molar Refractivity: 57.7529 cm^3
• Polarizability: 22.08037 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%