3-methylquinoxaline-2-carboxylic acid

• ChemBase ID: 18543
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(nc2c(nc1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2nc1C
• InChI: InChI=1S/C10H8N2O2/c1-6-9(10(13)14)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H,13,14)
• InChIKey: BJPNADFNSANIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-methylquinoxaline-2-carboxylic acid
• Synonyms: 3-Methyl-2-quinoxalinecarboxylic acid; 3-methylquinoxaline-2-carboxylic acid; 3-Methyl-2-quinoxalinecarboxylic Acid; MQCA; 3-Methyl-quinoxaline-2-carboxylic acid; 3-甲基-喹噁啉-2-羧酸

Database IDs

• CAS Number: 74003-63-7
• MDL Number: MFCD03840415
• PubChem SID: 160981850
• PubChem CID: 6484678

CALCULATED PROPERTIES

• Acid pKa: 3.426625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6089215
• LogD (pH = 7.4): -1.9277233
• Log P: 1.4738817
• Molar Refractivity: 48.9261 cm^3
• Polarizability: 20.152096 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow to Pink Solid
• Melting Point: >160°C (dec.); 155 (dec); 155 (dec) °C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: >95%; ≥99.0% (HPLC)
• Grade: VETRANAL™, analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 32862

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - M326060

A metabolite of Carbadox and Olaquindox.

REFERENCES

• Ferrando, R., et al.: Toxicology, 1975, 3, 369 (1975)
• Rutalj, M., et al.: Food Addit. Contam., 13, 879 (1996)