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74003-63-7 molecular structure
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3-methylquinoxaline-2-carboxylic acid

ChemBase ID: 18543
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

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

Cite this record

CBID:18543 http://www.chembase.cn/molecule-18543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
74003-63-7
MDL Number
MFCD03840415
PubChem SID
160981850
PubChem CID
6484678

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.426625  H Acceptors
H Donor LogD (pH = 5.5) -0.6089215 
LogD (pH = 7.4) -1.9277233  Log P 1.4738817 
Molar Refractivity 48.9261 cm3 Polarizability 20.152096 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow to Pink Solid expand Show data source
Melting Point
>160°C (dec.) expand Show data source
155 (dec) expand Show data source
155 (dec) °C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
≥99.0% (HPLC) expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32862 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - M326060 external link
A metabolite of Carbadox and Olaquindox.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ferrando, R., et al.: Toxicology, 1975, 3, 369 (1975)
  • • Rutalj, M., et al.: Food Addit. Contam., 13, 879 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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