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874-36-2 molecular structure
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2,1,3-benzoxadiazol-5-amine

ChemBase ID: 35333
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
c12c(non2)ccc(c1)N
Canonical SMILES:
Nc1ccc2c(c1)non2
InChI:
InChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
InChIKey:
JBKKAEOGAYZJCM-UHFFFAOYSA-N

Cite this record

CBID:35333 http://www.chembase.cn/molecule-35333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzoxadiazol-5-amine
IUPAC Traditional name
2,1,3-benzoxadiazol-5-amine
Synonyms
2,1,3-Benzoxadiazol-5-amine
CAS Number
874-36-2
MDL Number
MFCD00577106
PubChem SID
160998640
PubChem CID
4306964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038106 external link Add to cart Please log in.
Data Source Data ID
PubChem 4306964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4940138  LogD (pH = 7.4) 0.49433842 
Log P 0.49434254  Molar Refractivity 36.8352 cm3
Polarizability 14.101451 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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