quinoline-3-carboxylic acid

• ChemBase ID: 67490
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1cc(cc2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
• InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-3-carboxylic acid
• IUPAC Traditional name: cinchoninic acid, 3-hydroxy-
• Synonyms: Quinoline-3-carboxylic acid; Quinoline-3-carboxylic acid 97%; 3-Quinolinecarboxylic acid; 3-Carboxyquinoline; NSC 403263; 3-Quinolinecarboxylic Acid; Quinoline-3-carboxylic acid; 喹啉-3-羧酸; 喹啉-3-甲酸

Database IDs

• CAS Number: 6480-68-8
• EC Number: 229-337-3
• MDL Number: MFCD00006770
• Beilstein Number: 126542
• PubChem SID: 24853583; 24850617; 162033225
• PubChem CID: 80971

CALCULATED PROPERTIES

• Acid pKa: 3.9267678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.031035587
• LogD (pH = 7.4): -1.4975859
• Log P: 1.4580538
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.272503 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Tan Solid
• Melting Point: 262 - 264°C; 277-280 °C(lit.); 277-280°C; 286-288°C; ca 283°C dec.
• Hydrophobicity(logP): 2.183

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 177148

Packaging
1, 5 g in glass bottle
25 g in poly bottle

Toronto Research Chemicals - Q700500

A quinoline derivative with antimicrobial activity.

REFERENCES

• McDonel, J., et al.: Pharmac. Ther., 10, 617 (1980)
• Black, F., et al.: Scand. J. Infect. Dis., 23, 247 (1980)
• Hwang, Y., et al.: J. Microbiol. Biotechnol., 12, 610 (1980)