8-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25606
• Molecular Formular: C15H10ClNO3
• Molecular Mass: 287.6978
• Monoisotopic Mass: 287.03492087
• SMILES: n1c2c(c(cc1c1oc(cc1)C)C(=O)O)cccc2Cl
• Canonical SMILES: Cc1ccc(o1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H10ClNO3/c1-8-5-6-13(20-8)12-7-10(15(18)19)9-3-2-4-11(16)14(9)17-12/h2-7H,1H3,(H,18,19)
• InChIKey: NNNHXSKERHVLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(5-methyl-2-furyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 588676-14-6
• MDL Number: MFCD03422171
• PubChem SID: 160988913
• PubChem CID: 3374347

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5554135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7470647
• LogD (pH = 7.4): 0.32732576
• Log P: 3.6854117
• Molar Refractivity: 74.3451 cm^3
• Polarizability: 30.748085 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false