Basic information
- CAS
63698-53-3- Standard SMILES
COc1cc(-c2n[nH]c(=O)o2)cc(OC)c1OC- InChIKey
NOAMAHAIBKUAMA-UHFFFAOYSA-N- Molecular formula
- C11H12N2O5
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.07462149
Overview
5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-one is a member of methoxybenzenes.
Names & identifiers
- Preferred name
- 5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-ol
- IUPAC
- 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
- English name
- 5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ol
- Molecular formula
- C11H12N2O5
- Molecular weight
- 252.22
Names & synonyms
5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ol63698-53-35-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-oneMFCD045823345-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-oneNSC317036MLS000051466SCHEMBL4347028CHEMBL1576780DTXSID00317504CHEBI:114290NOAMAHAIBKUAMA-UHFFFAOYSA-N
Show more names
1,3,4-Oxadiazol-2(3H)-one,5-(3,4,5-trimethoxyphenyl)-
HMS2308H04AKOS003442055AKOS008968395LE-0720NSC-317036SMR000079827DB-185246CS-0360559
Database identifiers
- CAS
63698-53-3- PubChem CID
- 330197
- DTXSID
DTXSID00317504- ChEMBL
CHEMBL1576780- ChEBI
CHEBI:114290- Nikkaji
- J3.418.564F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- Melting point
- 189 · 189-190 °C(Solv: ethanol (64-17-5))
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 5.59 · 5.59±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-ol was useful in the screening of novel d-amino acid oxidase inhibitors.
Suppliers7 total
台州南峰药物研究所[email protected] 13127117265 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
江苏乾宇分子科技有限公司18136353590; 18136353590 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-one is a member of methoxybenzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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