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119162-52-6 molecular structure
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3-(3-bromophenyl)-1,2-oxazol-5-amine

ChemBase ID: 43045
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
c1c(noc1N)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)c1noc(c1)N
InChI:
InChI=1S/C9H7BrN2O/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey:
QDLXPXDDINSMEW-UHFFFAOYSA-N

Cite this record

CBID:43045 http://www.chembase.cn/molecule-43045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-bromophenyl)-1,2-oxazol-5-amine
IUPAC Traditional name
3-(3-bromophenyl)-1,2-oxazol-5-amine
Synonyms
3-(3-Bromophenyl)-5-isoxazolamine
3-(3-Bromophenyl)-1,2-oxazol-5-amine
1-(5-Amino-1,2-oxazol-3-yl)-3-bromobenzene
5-Amino-3-(3-bromophenyl)isoxazole
3-(3-bromophenyl)-1,2-oxazol-5-amine
CAS Number
119162-52-6
MDL Number
MFCD07787076
PubChem SID
162047808
PubChem CID
18526076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.769694  H Acceptors
H Donor LogD (pH = 5.5) 2.3998923 
LogD (pH = 7.4) 2.3999834  Log P 2.3999846 
Molar Refractivity 53.8407 cm3 Polarizability 21.153793 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
119 - 121 °C expand Show data source
119-121°C expand Show data source
122 - 124°C expand Show data source
Hydrophobicity(logP)
2.746 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
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
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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