ethyl 2-(6-chloropyridin-3-yl)-2-oxoacetate

• ChemBase ID: 297446
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: CCOC(=O)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C9H8ClNO3/c1-2-14-9(13)8(12)6-3-4-7(10)11-5-6/h3-5H,2H2,1H3
• InChIKey: HRFPVENOVYSKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-chloropyridin-3-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(6-chloropyridin-3-yl)-2-oxoacetate
• Synonyms: 6-Chloro-3-pyridylglyoxylic acid ethyl ester; Ethyl (6-chloro-3-pyridinyl)oxoacetate; Ethyl 2-chloro-5-pyridylglyoxylate; 2-氯-5-吡啶基乙醛酸乙酯

Database IDs

• CAS Number: 902837-55-2
• MDL Number: MFCD07781188
• PubChem SID: 180682977
• PubChem CID: 42553168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8330718
• LogD (pH = 7.4): 1.8330723
• Log P: 1.8330723
• Molar Refractivity: 51.4826 cm^3
• Polarizability: 19.650703 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%