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MFCD09807234 molecular structure
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5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 270212
Molecular Formular: C8H5ClFN3O
Molecular Mass: 213.5962032
Monoisotopic Mass: 213.0105177
SMILES and InChIs

SMILES:
c1(oc(nn1)N)c1c(F)cccc1Cl
Canonical SMILES:
Nc1nnc(o1)c1c(F)cccc1Cl
InChI:
InChI=1S/C8H5ClFN3O/c9-4-2-1-3-5(10)6(4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
InChIKey:
OWAYIIRZEKFZKG-UHFFFAOYSA-N

Cite this record

CBID:270212 http://www.chembase.cn/molecule-270212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-amine
MDL Number
MFCD09807234
PubChem SID
164326122
PubChem CID
20119160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68971 external link Add to cart Please log in.
Data Source Data ID
PubChem 20119160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.327223  H Acceptors
H Donor LogD (pH = 5.5) 1.5815263 
LogD (pH = 7.4) 1.5815216  Log P 1.5815264 
Molar Refractivity 61.2801 cm3 Polarizability 18.563297 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
152 - 154°C expand Show data source
Hydrophobicity(logP)
1.44 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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