6-chloroquinoline-8-carboxylic acid

• ChemBase ID: 68213
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1cccc2cc(cc(c12)C(=O)O)Cl
• Canonical SMILES: Clc1cc2cccnc2c(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-7-4-6-2-1-3-12-9(6)8(5-7)10(13)14/h1-5H,(H,13,14)
• InChIKey: GGHKFVNCVUIGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoline-8-carboxylic acid
• IUPAC Traditional name: 6-chloroquinoline-8-carboxylic acid
• Synonyms: 6-Chloroquinoline-8-carboxylic acid; 6-Chloroquinoline-8-carboxylic Acid; 6-Chloro-8-quinolinecarboxylic Acid

Database IDs

• CAS Number: 6456-78-6
• MDL Number: MFCD02752433
• PubChem SID: 162033945
• PubChem CID: 165492

CALCULATED PROPERTIES

• Acid pKa: 0.7464136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17828353
• LogD (pH = 7.4): -1.0939957
• Log P: 1.4478146
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.13914 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid
• Melting Point: 220-222°C; 224 - 226°C
• Hydrophobicity(logP): 2.834

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - C379910

A 6-substituted 8-quinolinecarboxylic acid as antimicrobial and genotoxic agent.

REFERENCES

• Weyer, R., et al.: Arzneim.-Forsch., 24, 269 (1974)