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121604-54-4 molecular structure
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3-(propan-2-yl)-1,2-oxazole-5-carbaldehyde

ChemBase ID: 308998
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
n1c(cc(o1)C=O)C(C)C
Canonical SMILES:
O=Cc1onc(c1)C(C)C
InChI:
InChI=1S/C7H9NO2/c1-5(2)7-3-6(4-9)10-8-7/h3-5H,1-2H3
InChIKey:
WUWQUXNKNVGYRW-UHFFFAOYSA-N

Cite this record

CBID:308998 http://www.chembase.cn/molecule-308998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(propan-2-yl)-1,2-oxazole-5-carbaldehyde
IUPAC Traditional name
3-isopropyl-1,2-oxazole-5-carbaldehyde
Synonyms
3-isopropyl-5-isoxazolecarbaldehyde
CAS Number
121604-54-4
MDL Number
MFCD14702865

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3451864  LogD (pH = 7.4) 1.345187 
Log P 1.345187  Molar Refractivity 37.7544 cm3
Polarizability 13.699412 Å3 Polar Surface Area 43.1 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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