ethyl 4-chloro-8-cyanoquinoline-3-carboxylate

• ChemBase ID: 297504
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: CCOC(=O)c1cnc2c(cccc2c1Cl)C#N
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2C#N
• InChI: InChI=1S/C13H9ClN2O2/c1-2-18-13(17)10-7-16-12-8(6-15)4-3-5-9(12)11(10)14/h3-5,7H,2H2,1H3
• InChIKey: MHOFAUCLSGVKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-8-cyanoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-8-cyanoquinoline-3-carboxylate
• Synonyms: 4-Chloro-8-cyanoquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-8-cyanoquinoline-3-carboxylate; 4-氯-8-氰基喹啉-3-甲酸乙酯

Database IDs

• CAS Number: 77173-67-2
• MDL Number: MFCD00173414
• PubChem SID: 180683035
• PubChem CID: 3761179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9513247
• LogD (pH = 7.4): 2.9513261
• Log P: 2.9513264
• Molar Refractivity: 67.2796 cm^3
• Polarizability: 26.943293 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 97%