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

• ChemBase ID: 25456
• Molecular Formular: C15H10ClNO3
• Molecular Mass: 287.6978
• Monoisotopic Mass: 287.03492087
• SMILES: c1(c2c(nc(c3oc(cc3)C)c1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C15H10ClNO3/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)
• InChIKey: JUOHUWHYVHCRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(5-methyl-2-furyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 438216-26-3
• MDL Number: MFCD03420093
• PubChem SID: 160988763
• PubChem CID: 3853641

CALCULATED PROPERTIES

• Acid pKa: 3.5494056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7412603
• LogD (pH = 7.4): 0.32537052
• Log P: 3.6854117
• Molar Refractivity: 74.3451 cm^3
• Polarizability: 30.722034 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false