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162254435 molecular structure
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3-(2H3)methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

ChemBase ID: 160300
Molecular Formular: C10H9N5
Molecular Mass: 199.21196
Monoisotopic Mass: 199.08579531
SMILES and InChIs

SMILES:
c1cnc2c(n1)c1c(cc2)n(c(n1)N)C
Canonical SMILES:
Nc1nc2c(n1C)ccc1c2nccn1
InChI:
InChI=1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)
InChIKey:
HKZZYGFWIFKKIR-UHFFFAOYSA-N

Cite this record

CBID:160300 http://www.chembase.cn/molecule-160300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
IUPAC Traditional name
3-(2H3)methylimidazo[4,5-f]quinoxalin-2-amine
Synonyms
IQx-d3
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine-d3
2-Amino-3-Methylimidazo[4,5-f]quinoxaline-d3
2-Amino-3-methyl-3H-imidazo[4,5-f]quinoxaline-d3
PubChem SID
162254435
PubChem CID
46780307

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A616902 external link Add to cart
PubChem 46780307 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46780307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.595302  LogD (pH = 7.4) 0.6633895 
Log P 0.6643367  Molar Refractivity 55.4313 cm3
Polarizability 23.393776 Å3 Polar Surface Area 69.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A616902 external link
Labelled IQx. Exhibits an extraordinarily high mutagenic potency in the Ames test.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Becher, et al.: Carcinogenesis, 9, 247 (1988)
  • • Sugimura, T., et al.: Mutation Research, 290, 43 (1988)
  • • Eisenbrand & Tang: Toxicology, 84, 1 (1988)
  • • 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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