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MFCD07383024 molecular structure
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3-(2-bromophenyl)-1,2-oxazol-5-amine

ChemBase ID: 270259
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
c1(cc(on1)N)c1c(Br)cccc1
Canonical SMILES:
Nc1onc(c1)c1ccccc1Br
InChI:
InChI=1S/C9H7BrN2O/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey:
IWZPUSFAARHNRW-UHFFFAOYSA-N

Cite this record

CBID:270259 http://www.chembase.cn/molecule-270259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-bromophenyl)-1,2-oxazol-5-amine
IUPAC Traditional name
3-(2-bromophenyl)-1,2-oxazol-5-amine
Synonyms
3-(2-bromophenyl)-1,2-oxazol-5-amine
MDL Number
MFCD07383024
PubChem SID
164326169
PubChem CID
3432869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69053 external link Add to cart Please log in.
Data Source Data ID
PubChem 3432869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.744136  H Acceptors
H Donor LogD (pH = 5.5) 2.3999262 
LogD (pH = 7.4) 2.399984  Log P 2.3999846 
Molar Refractivity 53.8407 cm3 Polarizability 21.158426 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
2.446 expand Show data source
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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