CAS 90-16-4|3H-1,2,3-benzotriazin-4-one|3,4-Dihydro-1,2,3-benzotriazin-4-one|3,4-dihydro-1,2,3-benzotriazin-4-one|3,4-dihydro-1,2,3-benzotriazin-4-one|1,2,3-Benzotriazin-4(3H)-one|1,2,3-Benzotriazin...

General Information

Structure

Molecular Formula

C₇H₅N₃O

Molecular Mass

147.1341

Exact Mass

147.0432618

Charge

InChI

InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChIKey

DMSSTTLDFWKBSX-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]nnc2c1cccc2

Isomeric Smiles

n1nc2ccccc2c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

10.089514

H Acceptors

H Donor

LogD (pH = 5.5)

1.7889743

LogD (pH = 7.4)

1.7881986

Log P

1.7889842

Molar Refractivity

43.1811

Polarizability

14.135948

Polar Surface Area

53.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3,4-Dihydro-1,2,3-benzotriazin-4-one3,4-dihydro-1,2,3-benzotriazin-4-one1,2,3-Benzotriazin-4(3H)-one1,2,3-Benzotriazin-4(3H)-one1,2,3-苯并三嗪-4(3H)-酮benzo[d][1,2,3]triazin-4(3H)-one3H-Benzo[d][1,2,3]triazin-4-one4-Ketobenzo-1,2,3(3H)-triazine1,2,3-苯并三嗪-4-酮1,2,3-Benzotriazin-4(3H)one

IUPAC Traditional name

3H-1,2,3-benzotriazin-4-one

IUPAC name

3,4-dihydro-1,2,3-benzotriazin-4-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

EC Number

Beilstein Number

Registration numbers

Properties

Product Information

97%

98%

95%

C7H5N3O

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

340545

Packaging
5 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Thermolysis with loss of N₂ gives a reactive keteneimine intermediate which undergoes [4+2] cycloaddition reactions: Tetrahedron Lett., 3465 (1966). For similar reaction with scheme, see Isatoic anhydride, A14603.

References

Bioactivity

PubChem BioAssay

Bioactivity