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70015-83-7 molecular structure
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2,1,3-benzoxadiazole-4,5-diamine

ChemBase ID: 101605
Molecular Formular: C6H6N4O
Molecular Mass: 150.13804
Monoisotopic Mass: 150.05416083
SMILES and InChIs

SMILES:
c12c(c(ccc1non2)N)N
Canonical SMILES:
Nc1ccc2c(c1N)non2
InChI:
InChI=1S/C6H6N4O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2
InChIKey:
SHWDQDBUVFATHY-UHFFFAOYSA-N

Cite this record

CBID:101605 http://www.chembase.cn/molecule-101605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzoxadiazole-4,5-diamine
IUPAC Traditional name
2,1,3-benzoxadiazole-4,5-diamine
Synonyms
2,1,3-benzoxadiazole-4,5-diamine
CAS Number
70015-83-7
MDL Number
MFCD00168451
PubChem SID
162089160
PubChem CID
591366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 591366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.79592  H Acceptors
H Donor LogD (pH = 5.5) -0.33461675 
LogD (pH = 7.4) -0.33458382  Log P -0.3345834 
Molar Refractivity 41.5356 cm3 Polarizability 15.245378 Å3
Polar Surface Area 90.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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