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869496-62-8 molecular structure
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3-(3-bromophenyl)-1,2-oxazole-5-carbaldehyde

ChemBase ID: 810905
Molecular Formular: C10H6BrNO2
Molecular Mass: 252.06414
Monoisotopic Mass: 250.95819044
SMILES and InChIs

SMILES:
o1nc(cc1C=O)c1cc(ccc1)Br
Canonical SMILES:
O=Cc1onc(c1)c1cccc(c1)Br
InChI:
InChI=1S/C10H6BrNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)14-12-10/h1-6H
InChIKey:
IJRDQYJFADPHNO-UHFFFAOYSA-N

Cite this record

CBID:810905 http://www.chembase.cn/molecule-810905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-bromophenyl)-1,2-oxazole-5-carbaldehyde
IUPAC Traditional name
3-(3-bromophenyl)-1,2-oxazole-5-carbaldehyde
Synonyms
3-(3-BROMO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE
CAS Number
869496-62-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29891 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29891 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7721229  LogD (pH = 7.4) 2.772123 
Log P 2.772123  Molar Refractivity 56.3485 cm3
Polarizability 21.952164 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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