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71503-85-0 | 1,2,4-Benzotriazine, 3-methyl-, 1,4-dioxide
CAS No: 71503-85-0 Catalog No: AG005H52 MDL No:
Product Description
Catalog Number:
AG005H52
Chemical Name:
1,2,4-Benzotriazine, 3-methyl-, 1,4-dioxide
CAS Number:
71503-85-0
Molecular Formula:
C8H7N3O2
Molecular Weight:
177.1601
IUPAC Name:
3-methyl-1-oxido-1,2,4-benzotriazin-4-ium 4-oxide
InChI:
InChI=1S/C8H7N3O2/c1-6-9-11(13)8-5-3-2-4-7(8)10(6)12/h2-5H,1H3
InChI Key:
MKBFUWNOXMDMCG-UHFFFAOYSA-N
SMILES:
Cc1n[n+]([O-])c2c([n+]1[O-])cccc2
NSC Number:
621127
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.163g/mol
Monoisotopic Mass:
177.054g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Hypoxia-selective 3-alkyl 1,2,4-benzotriazine 1,4-dioxides: the influence of hydrogen bond donors on extravascular transport and antitumor activity. | Journal of medicinal chemistry 20071227 |
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