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27281-74-9 molecular structure
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3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate

ChemBase ID: 6958
Molecular Formular: C8H8N4O
Molecular Mass: 176.17532
Monoisotopic Mass: 176.0698109
SMILES and InChIs

SMILES:
c12c([n+](nc(n1)N)[O-])cc(cc2)C
Canonical SMILES:
Cc1ccc2c(c1)[n+]([O-])nc(n2)N
InChI:
InChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
InChIKey:
YXSUQKGKNZZCMV-UHFFFAOYSA-N

Cite this record

CBID:6958 http://www.chembase.cn/molecule-6958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
IUPAC Traditional name
3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
Synonyms
3-AMINO-7-METHYL-1,2,4-BENZORIAZINE-1-OXIDE
3-Amino-7-methyl-1,2,4-benzotriazine-1-oxide
3-amino-7-methyl-1,2,4-benzotriazin-1-ium-1-olate
CAS Number
27281-74-9
MDL Number
MFCD00024042
PubChem SID
160970265
PubChem CID
600549

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.740248  H Acceptors
H Donor LogD (pH = 5.5) 0.8173857 
LogD (pH = 7.4) 0.8173861  Log P 0.8173861 
Molar Refractivity 60.0172 cm3 Polarizability 18.549383 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)
Melting Point
275°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224952 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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