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77314-23-9 molecular structure
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N-{3-methyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine

ChemBase ID: 170099
Molecular Formular: C11H10N4O
Molecular Mass: 214.2233
Monoisotopic Mass: 214.08546096
SMILES and InChIs

SMILES:
c1cnc2c(c1)c1c(cc2)n(c(n1)NO)C
Canonical SMILES:
ONc1nc2c(n1C)ccc1c2cccn1
InChI:
InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14)
InChIKey:
QYFQSQCBYZOECM-UHFFFAOYSA-N

Cite this record

CBID:170099 http://www.chembase.cn/molecule-170099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-methyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine
IUPAC Traditional name
N-{3-methylimidazo[4,5-f]quinolin-2-yl}hydroxylamine
Synonyms
N-Hydroxy-3-methyl-3H-imidazo[4,5-f]quinolin-2-amine
1,3-Dihydro-3-methyl-2H-imidazo[4,5-f]quinolin-2-one Oxime
N-OH-IQ
2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline
CAS Number
77314-23-9
PubChem SID
164226009
PubChem CID
105079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H785000 external link Add to cart
PubChem 105079 external link
Data Source Data ID Price
TRC
H785000 external link Add to cart Please log in.
Data Source Data ID
PubChem 105079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.462044  H Acceptors
H Donor LogD (pH = 5.5) 1.6641932 
LogD (pH = 7.4) 1.8307122  Log P 1.8333546 
Molar Refractivity 60.247 cm3 Polarizability 24.79878 Å3
Polar Surface Area 62.97 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
Dark Orange Solid expand Show data source
Melting Point
>170°C dec. expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Light Sensitive 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 - H785000 external link
2-Hydroxy derivative of the mutagenic heterocyclic amine, IQ.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Davis, C., et al.: Toxicol. App. Pharmacol., 124, 201 (1994)
  • • Kim, D., et al.: Chem. Res. Toxicol., 17, 529 (1994)
  • • Lakshmi, V., et al.: Food Chem. Toxicol., 43, 1607 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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