8-chloro-2-(3-methoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25542
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: n1c2c(c(cc1c1cc(OC)ccc1)C(=O)O)cccc2Cl
• Canonical SMILES: COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H12ClNO3/c1-22-11-5-2-4-10(8-11)15-9-13(17(20)21)12-6-3-7-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)
• InChIKey: XCOJVNBQMOUPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(3-methoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422108
• PubChem SID: 160988849
• PubChem CID: 3602444

CALCULATED PROPERTIES

• Acid pKa: 3.562158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.335856
• LogD (pH = 7.4): 0.9119798
• Log P: 4.2679324
• Molar Refractivity: 83.2677 cm^3
• Polarizability: 34.63408 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false