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10145-39-8 molecular structure
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5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine

ChemBase ID: 54621
Molecular Formular: C9H9BrN2O
Molecular Mass: 241.08456
Monoisotopic Mass: 239.98982492
SMILES and InChIs

SMILES:
C1(=NCC(O1)c1ccc(cc1)Br)N
Canonical SMILES:
NC1=NCC(O1)c1ccc(cc1)Br
InChI:
InChI=1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)
InChIKey:
QKNWNIQGFNMGFH-UHFFFAOYSA-N

Cite this record

CBID:54621 http://www.chembase.cn/molecule-54621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
IUPAC Traditional name
5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
Synonyms
5-(4-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
5-(4-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
2-Amino-5-(4-bromophenyl)-4,5-dihydro-1,3-oxazole 95+%
CAS Number
10145-39-8
MDL Number
MFCD18651788
PubChem SID
162059384
PubChem CID
53396284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53396284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.47566  H Acceptors
H Donor LogD (pH = 5.5) 0.37261185 
LogD (pH = 7.4) 1.8828269  Log P 2.2309082 
Molar Refractivity 53.3709 cm3 Polarizability 20.518827 Å3
Polar Surface Area 47.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124 °C expand Show data source
122-124°C expand Show data source
Storage Warning
Harmful/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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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