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122457-31-2 molecular structure
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3-(2H3)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

ChemBase ID: 160045
Molecular Formular: C11H11N5
Molecular Mass: 213.23854
Monoisotopic Mass: 213.10144538
SMILES and InChIs

SMILES:
c1(cnc2c(n1)c1c(cc2)n(c(n1)N)C)C
Canonical SMILES:
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N
InChI:
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
InChIKey:
DVCCCQNKIYNAKB-UHFFFAOYSA-N

Cite this record

CBID:160045 http://www.chembase.cn/molecule-160045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
IUPAC Traditional name
3-(2H3)methyl-8-methylimidazo[4,5-f]quinoxalin-2-amine
Synonyms
MeIQx-d3
8-Methyl-3-(methyl-d3)-3H-Imidazo[4,5-f]quinoxalin-2-amine
2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline-d3
CAS Number
122457-31-2
PubChem SID
162254180
PubChem CID
6914087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A606850 external link Add to cart
PubChem 6914087 external link
Data Source Data ID Price
TRC
A606850 external link Add to cart Please log in.
Data Source Data ID
PubChem 6914087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7259158  LogD (pH = 7.4) 0.79474837 
Log P 0.79570687  Molar Refractivity 60.0228 cm3
Polarizability 25.158657 Å3 Polar Surface Area 69.62 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 (Sparingly) expand Show data source
Apperance
Greenish Yellow Solid expand Show data source
Melting Point
>264°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A606850 external link
Labelled MeIQx (A606600). Diet meat mutagen heterocyclic amine colorectal adenoma recurrence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Knapp, S., et al.: Tetrahedron, 45, 1293 (1989)
  • • Skog, K., et al.: Food Chem. Toxicol., 31, 655 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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