Basic information
- CAS
99287-30-6- Standard SMILES
CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2- InChIKey
NARQSHREEUXZBT-UHFFFAOYSA-N- Molecular formula
- C15H18O3S
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.09766561
Overview
Egualen is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).
Names & identifiers
- Preferred name
- Egualen
- IUPAC
- 3-ethyl-7-propan-2-ylazulene-1-sulfonic acid
- English name
- Egualen
- Molecular formula
- C15H18O3S
- Molecular weight
- 278.37
Names & synonyms
EgualenAzuletilEgualene99287-30-6EgualenoEgualenumEgualen [INN]3-ethyl-7-propan-2-ylazulene-1-sulfonic acid3-Ethyl-7-isopropyl-1-azulenesulfonic acid17VM9WN49U3-ethyl-7-(propan-2-yl)azulene-1-sulfonic acid1-Azulenesulfonic acid, 3-ethyl-7-(1-methylethyl)-
Show more names
3-ethyl-7-propan-2-yl-azulene-1-sulfonic acid3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid
Egualene [INN-French]Egualenum [INN-Latin]Egualeno [INN-Spanish]UNII-17VM9WN49UEGUALEN [WHO-DD]SCHEMBL668397CHEMBL2105570DTXSID2052861
Database identifiers
- CAS
99287-30-6- PubChem CID
- 65858
- DTXSID
DTXSID2052861- ChEMBL
CHEMBL2105570- ChEBI
CHEBI:85542- UNII
- 17VM9WN49U
- Nikkaji
- J385.389F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- FDA UNII
- 17 VM9WN49U · 17VM9WN49U
Chemistry & industry
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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