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162254662 molecular structure
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3-(2H3)methyl-4,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

ChemBase ID: 160527
Molecular Formular: C12H13N5
Molecular Mass: 227.26512
Monoisotopic Mass: 227.11709544
SMILES and InChIs

SMILES:
c1(cnc2c(n1)c1c(c(c2)C)n(c(n1)N)C)C
Canonical SMILES:
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N
InChI:
InChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)
InChIKey:
LAZSIJHHPMHKQI-UHFFFAOYSA-N

Cite this record

CBID:160527 http://www.chembase.cn/molecule-160527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl-4,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
IUPAC Traditional name
3-(2H3)methyl-4,8-dimethylimidazo[4,5-f]quinoxalin-2-amine
Synonyms
3,4,8-Trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine-d3
4,8-DiMeIQx-d3
2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline-d3
PubChem SID
162254662
PubChem CID
46780364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A631002 external link Add to cart
PubChem 46780364 external link
Data Source Data ID Price
TRC
A631002 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1591518  LogD (pH = 7.4) 1.3068432 
Log P 1.3091283  Molar Refractivity 65.064 cm3
Polarizability 26.923124 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
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A631002 external link
A mutagenic/carcinogenic heterocyclic amine formation found in fried beef steak.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Environmental Health Perspectives, 67, 17, (1986)
  • • Sugimura, T., et al.: Mutation Research, 290, 43 (1986)
  • • Eisenbrand & Tang: Toxicology, 84, 1 (1986)
  • • Vikse, R., et al.: Mutation Research, 298, 207 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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