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5424-06-6 molecular structure
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3-amino-1,2,4-benzotriazin-1-ium-1-olate

ChemBase ID: 83226
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
[n+]1(c2c(nc(n1)N)cccc2)[O-]
Canonical SMILES:
Nc1nc2ccccc2[n+](n1)[O-]
InChI:
InChI=1S/C7H6N4O/c8-7-9-5-3-1-2-4-6(5)11(12)10-7/h1-4H,(H2,8,9,10)
InChIKey:
BBRWGJRKAHEZBG-UHFFFAOYSA-N

Cite this record

CBID:83226 http://www.chembase.cn/molecule-83226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,2,4-benzotriazin-1-ium-1-olate
IUPAC Traditional name
3-amino-1,2,4-benzotriazin-1-ium-1-olate
Synonyms
3-AMINO-1,2,4-BENZOTRIAZINE-1-OXIDE
4-Desoxytirapazamine
1,2,4-Benzotriazin-3-amine 1-Oxide
3-Amino-1,2,4-benzotriazine-1-N-oxide
3-amino-1,2,4-benzotriazin-1-ium-1-olate
CAS Number
5424-06-6
MDL Number
MFCD00024038
PubChem SID
162070345
PubChem CID
79470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.449948  H Acceptors
H Donor LogD (pH = 5.5) 0.30396438 
LogD (pH = 7.4) 0.3039647  Log P 0.30396473 
Molar Refractivity 54.976 cm3 Polarizability 16.788963 Å3
Polar Surface Area 77.26 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
Ethyl Acetate expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
270-273°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 05225021 external link
MP Biomedicals Rare Chemical collection
Toronto Research Chemicals - A593640 external link
An intermediate in the synthesis of Tirapazamine, a bioreductive anticancer agent.

REFERENCES

REFERENCES

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  • • Delahoussaye, Y., et al.: Biochem. Pharmacol., 62, 1201 (2001)
  • • Chowdhury, G., et al.: Chem. Res. Toxicol., 17, 1399 (2001)
  • • Nakashima, H., et al.: Bioorg. Med. Chem., 16, 8661 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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