6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 123562
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-13-5-8(11(15)16)10(14)7-4-6(12)2-3-9(7)13/h2-5H,1H3,(H,15,16)
• InChIKey: LJLOUFZTLYUARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1-methyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6-chloro-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD08337835
• PubChem SID: 162217915
• PubChem CID: 18801919

CALCULATED PROPERTIES

• Acid pKa: 5.78138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7944756
• LogD (pH = 7.4): 0.35350195
• Log P: 1.9771501
• Molar Refractivity: 60.1326 cm^3
• Polarizability: 22.213717 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%