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455280-00-9 molecular structure
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5-bromo-1,2-benzoxazol-3-amine

ChemBase ID: 66765
Molecular Formular: C7H5BrN2O
Molecular Mass: 213.0314
Monoisotopic Mass: 211.95852479
SMILES and InChIs

SMILES:
Nc1noc2c1cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)c(N)no2
InChI:
InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H,(H2,9,10)
InChIKey:
BGMYWBQEKIMHGU-UHFFFAOYSA-N

Cite this record

CBID:66765 http://www.chembase.cn/molecule-66765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2-benzoxazol-3-amine
IUPAC Traditional name
5-bromo-1,2-benzoxazol-3-amine
Synonyms
5-Bromobenzo[d]isoxazol-3-ylamine
5-bromo-1,2-benzisoxazol-3-ylamine
CAS Number
455280-00-9
MDL Number
MFCD09834823
PubChem SID
162032501
PubChem CID
33589610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33589610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.653566  H Acceptors
H Donor LogD (pH = 5.5) 1.8909435 
LogD (pH = 7.4) 1.8909532  Log P 1.8909533 
Molar Refractivity 46.4644 cm3 Polarizability 17.78177 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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