CAS 5424-06-6|3-AMINO-1,2,4-BENZOTRIAZINE-1-OXIDE|3-amino-1,2,4-benzotriazin-1-ium-1-olate|3-amino-1,2,4-benzotriazin-1-ium-1-olate|3-Amino-1,2,4-benzotriazine-1-N-oxide|4-Desoxytirapazamine|1,2,4-B...

General Information

Structure

Molecular Formula

C₇H₆N₄O

Molecular Mass

162.14874

Exact Mass

162.05416083

Charge

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

Canonic Smiles

Nc1nc2ccccc2[n+](n1)[O-]

Isomeric Smiles

[n+]1(c2c(nc(n1)N)cccc2)[O-]

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

Polarizability

16.788963

Polar Surface Area

77.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-AMINO-1,2,4-BENZOTRIAZINE-1-OXIDE3-Amino-1,2,4-benzotriazine-1-N-oxide4-Desoxytirapazamine1,2,4-Benzotriazin-3-amine 1-Oxide3-amino-1,2,4-benzotriazin-1-ium-1-olate

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Certificate of Analysis

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Safety Information

MSDS Link

Download link

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Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05225021

MP Biomedicals Rare Chemical collection

TRC

A593640

An intermediate in the synthesis of Tirapazamine, a bioreductive anticancer agent.

Molecule Details

References

PubChem Literature

From Data Sources

• Delahoussaye, Y., et al.: Biochem. Pharmacol., 62, 1201 (2001)

• Nakashima, H., et al.: Bioorg. Med. Chem., 16, 8661 (2001)

• Chowdhury, G., et al.: Chem. Res. Toxicol., 17, 1399 (2001)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

3-AMINO-1,2,4-BENZOTRIAZINE-1-OXIDE3-Amino-1,2,4-benzotriazine-1-N-oxide4-Desoxytirapazamine1,2,4-Benzotriazin-3-amine 1-Oxide3-amino-1,2,4-benzotriazin-1-ium-1-olate

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

Registration numbers

CAS Number

5424-06-6

MDL Number

MFCD00024038

PubChem CID

79470

PubChem SID