2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25599
• Molecular Formular: C18H12ClNO4
• Molecular Mass: 341.74518
• Monoisotopic Mass: 341.04548555
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H12ClNO4/c1-9-13(19)4-3-11-12(18(21)22)7-14(20-17(9)11)10-2-5-15-16(6-10)24-8-23-15/h2-7H,8H2,1H3,(H,21,22)
• InChIKey: WMTJCZAPYPGFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422164
• PubChem SID: 160988906
• PubChem CID: 17376303

CALCULATED PROPERTIES

• Acid pKa: 3.580055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.646241
• LogD (pH = 7.4): 1.2118685
• Log P: 4.5622587
• Molar Refractivity: 87.6126 cm^3
• Polarizability: 36.311157 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false