Oxolamine
Basic information
- CAS
959-14-8- Standard SMILES
CCN(CC)CCc1nc(-c2ccccc2)no1- InChIKey
IDCHQQSVJAAUQQ-UHFFFAOYSA-N- Molecular formula
- C14H19N3O
- Average molar mass
- 245.32 g/mol
- Monoisotopic mass
- 245.15281224
Overview
N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine is a ring assembly and an oxadiazole.
Names & identifiers
- Preferred name
- Oxolamine
- IUPAC
- N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
- English name
- Oxolamine
- Molecular formula
- C14H19N3O
- Molecular weight
- 245.32
Names & synonyms
Oxolamine959-14-8OxolaminaOksalaminOxolaminumAF-438 FREE BASE90BEA145GYSKF 9976 FREE BASESKF-9976 FREE BASE5-(2-(Diethylamino)ethyl)-3-phenyl-1,2,4-oxadiazoleDTXSID5023403diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
Show more names
683MBredonAF-438OssolaminaBRN 0527181Oxolamine (base and/or unspecified salts)5-[2-(diethylamino)ethyl]-3-phenyl-1,2,4-oxadiazole1,2,4-OXADIAZOLE,5-(2-DIETHYLAMINO)ETHYL)-3-PHENYL-
diethyl(2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)amineRefChem:168982DTXCID303403R05DB075-diethylaminoethyl-3-phenyl-1,2,4-oxadiazole213-493-4N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine683 M
Database identifiers
- CAS
959-14-8- PubChem CID
- 13738
- DTXSID
DTXSID5023403- ChEMBL
CHEMBL1620875- ChEBI
CHEBI:94607- UNII
- 90BEA145GY
- EC Number
- 213-493-4
- Nikkaji
- J7.193E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 0.4 · bp0.4 127°
- Density
- 1.0516 · 1.0516 (rough estimate)
- refractive index
- 1.531 · 1.5310 (estimate)
- pka
- 9.4 · 9.40±0.25(Predicted)
- form
- Liquid
- LogP
- 2.393 · 2.393
- CAS DataBase Reference
- 959 · 959-14-8(CAS DataBase Reference)
- FDA UNII
- 90 BEA145GY · 90BEA145GY
- ATC code
- 5 DB07 · R05DB07
- Toxicity
- 50 oral · LD50 oral in rat: > 2gm/kg
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationREACH registered substance: Oxolamine (EC: 213-493-4)
Other Safety InformationIMAP assessments - 1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- Toxicity
- LD50 oral in rat: > 2gm/kg
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological ClassificationAgents that suppress cough. They act centrally on the medullary cough center. EXPECTORANTS, also used in the treatment of cough, act locally.
Applications
UsesOxolamine is a antiinflammatory drug used as a cough suppressant.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine is an oxadiazole and a ring assembly.
Suppliers
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Related reactions
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Compound notes
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