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5819-40-9 molecular structure
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4-bromo-5-methyl-1,2-oxazol-3-amine

ChemBase ID: 78941
Molecular Formular: C4H5BrN2O
Molecular Mass: 176.9993
Monoisotopic Mass: 175.95852479
SMILES and InChIs

SMILES:
n1c(c(c(o1)C)Br)N
Canonical SMILES:
Nc1noc(c1Br)C
InChI:
InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
InChIKey:
JEZOZNWEHSNXPQ-UHFFFAOYSA-N

Cite this record

CBID:78941 http://www.chembase.cn/molecule-78941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-methyl-1,2-oxazol-3-amine
IUPAC Traditional name
4-bromo-5-methyl-1,2-oxazol-3-amine
Synonyms
4-bromo-5-methylisoxazol-3-amine
3-Amino-4-bromo-5-methylisoxazole
3-氨基-4-溴-5-甲基异噁唑
CAS Number
5819-40-9
MDL Number
MFCD00052553
PubChem SID
162043704
PubChem CID
2774464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.974035  H Acceptors
H Donor LogD (pH = 5.5) 1.071558 
LogD (pH = 7.4) 1.0716357  Log P 1.0716368 
Molar Refractivity 35.2864 cm3 Polarizability 12.354912 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-75°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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