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827014-22-2 molecular structure
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4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

ChemBase ID: 57780
Molecular Formular: C12H11ClN2O3
Molecular Mass: 266.68034
Monoisotopic Mass: 266.0458199
SMILES and InChIs

SMILES:
c1(nc(on1)CCCC(=O)O)c1c(Cl)cccc1
Canonical SMILES:
OC(=O)CCCc1onc(n1)c1ccccc1Cl
InChI:
InChI=1S/C12H11ClN2O3/c13-9-5-2-1-4-8(9)12-14-10(18-15-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKey:
FWFICMBNADKWMD-UHFFFAOYSA-N

Cite this record

CBID:57780 http://www.chembase.cn/molecule-57780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
IUPAC Traditional name
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
Synonyms
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
4-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-butanoic acid
CAS Number
827014-22-2
MDL Number
MFCD06624152
PubChem SID
162062543
PubChem CID
2969353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2969353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2319713  H Acceptors
H Donor LogD (pH = 5.5) 1.8503723 
LogD (pH = 7.4) 0.10997056  Log P 3.1391602 
Molar Refractivity 76.825 cm3 Polarizability 25.552067 Å3
Polar Surface Area 76.22 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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