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1177292-31-7 molecular structure
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methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate

ChemBase ID: 58810
Molecular Formular: C7H8ClNO3
Molecular Mass: 189.59632
Monoisotopic Mass: 189.0192708
SMILES and InChIs

SMILES:
o1c(c(c(n1)C(=O)OC)CCl)C
Canonical SMILES:
COC(=O)c1noc(c1CCl)C
InChI:
InChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3
InChIKey:
QEMGAHVFVGNBDY-UHFFFAOYSA-N

Cite this record

CBID:58810 http://www.chembase.cn/molecule-58810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
IUPAC Traditional name
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
Synonyms
Methyl 4-(chloromethyl)-5-methylisoxazole-3-carboxylate
methyl 4-(chloromethyl)-5-methyl-3-isoxazolecarboxylate
CAS Number
1177292-31-7
MDL Number
MFCD14702898
PubChem SID
162063573
PubChem CID
50896490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50896490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5139219  LogD (pH = 7.4) 1.513922 
Log P 1.3139219  Molar Refractivity 44.1699 cm3
Polarizability 16.366766 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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