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

• ChemBase ID: 297444
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: CCOC(=O)C(=O)c1cccnc1Cl
• Canonical SMILES: CCOC(=O)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C9H8ClNO3/c1-2-14-9(13)7(12)6-4-3-5-11-8(6)10/h3-5H,2H2,1H3
• InChIKey: ZTIMVJIGNBYGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 902837-56-3
• MDL Number: MFCD07781194
• PubChem SID: 180682975
• PubChem CID: 42553166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8330715
• LogD (pH = 7.4): 1.8330722
• Log P: 1.8330723
• Molar Refractivity: 51.4826 cm^3
• Polarizability: 19.662655 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%