Home > Compound List > Compound details
60135-71-9 molecular structure
click picture or here to close

5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 116256
Molecular Formular: C10H11N3O3
Molecular Mass: 221.21264
Monoisotopic Mass: 221.08004123
SMILES and InChIs

SMILES:
o1c(nnc1N)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)c1nnc(o1)N
InChI:
InChI=1S/C10H11N3O3/c1-14-7-4-3-6(5-8(7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
InChIKey:
OZWPUJJRZSGNEE-UHFFFAOYSA-N

Cite this record

CBID:116256 http://www.chembase.cn/molecule-116256.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
CAS Number
60135-71-9
MDL Number
MFCD00755404
PubChem SID
162102336
PubChem CID
356902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 356902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.938097  H Acceptors
H Donor LogD (pH = 5.5) 0.51943713 
LogD (pH = 7.4) 0.5194361  Log P 0.5194373 
Molar Refractivity 69.1853 cm3 Polarizability 21.928194 Å3
Polar Surface Area 83.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
235 - 237°C expand Show data source
Partition Coefficient
1.92 expand Show data source
Hydrophobicity(logP)
0.597 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle