ethyl 8-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

• ChemBase ID: 239591
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: c1(c(c2c(nc1)cc1c(c2)OCO1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc1c(c2)OCO1
• InChI: InChI=1S/C13H10ClNO4/c1-2-17-13(16)8-5-15-9-4-11-10(18-6-19-11)3-7(9)12(8)14/h3-5H,2,6H2,1H3
• InChIKey: IQDOHPSCFUSFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• Synonyms: 8-Chloro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid ethyl ester; Ethyl 8-chloro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate; ethyl 8-chloro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate; 8-氯(1,3)二噁唑并(4,5-g)喹啉-7-甲酸乙酯

Database IDs

• CAS Number: 26893-17-4
• MDL Number: MFCD00173405
• PubChem SID: 164295501
• PubChem CID: 824579

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7181408
• LogD (pH = 7.4): 2.7184594
• Log P: 2.7184634
• Molar Refractivity: 67.3249 cm^3
• Polarizability: 27.600182 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%