Isoetharine Mesylate
Basic information
- CAS
7279-75-6- Standard SMILES
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O- InChIKey
SOYAGMVKMXZVNZ-UHFFFAOYSA-N- Molecular formula
- C14H25NO6S
- Average molar mass
- 335.42 g/mol
- Monoisotopic mass
- 335.14025869
Overview
See also: Isoetharine (has active moiety).
Names & identifiers
- Preferred name
- Isoetharine Mesylate
- IUPAC
- 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid
- English name
- 4-[1-Hydroxy-2-([1-methylethyl]amino)butyl]-1,2-benzenediol methanesulfonate
- Molecular formula
- C13H21NO3.CH4O3S
- Molecular weight
- 335.42
Names & synonyms
ISOETHARINE MESYLATE7279-75-6BronkometerIsoetarine mesilateDTXSID2045571isoetharine mesilateNSC-759286DTXCID0025571BronchilatorRefChem:55412230-695-8DV74WJ5PJB
Show more names
Salmeterol-dSOYAGMVKMXZVNZ-UHFFFAOYSA-N4-[1-HYDROXY-2-[(1-METHYLETHYL)AMINO]BUTYL]-1,2-BENZENEDIOL MESYLATE SALT4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol,methanesulfonic acidAdrenergic Receptor,Beta Receptor,Inhibitor,Isoetarine,catechol-like,β-adrenergic Receptors Agonist,emphysema,Isoetharine mesylate salt,inhibit,COMT,bronchodilator,bronchitis,Isoetharine
Isoetharine mesylate saltIsotharine mesylateIsoetharine (mesylate)4-[1-HYDROXY-2-([1-METHYLETHYL]AMINO)BUTYL]-1,2-BENZENEDIOL METHANESULFONATEMLS000069674Isoetarine mesilate; Isoetharine mesylateSMR0000584574-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid
Database identifiers
- CAS
7279-75-6- PubChem CID
- 23702
- DTXSID
DTXSID2045571- ChEMBL
CHEMBL1201153- EC Number
- 230-695-8
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 315
Experimental & physicochemical properties
Solubility>50.3 [ug/mL] (The mean of the results at pH 7.4)
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section156 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- Solid
- color
- White to off-white
- InChI
- 1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)
- InChIKey
- SOYAGMVKMXZVNZ-UHFFFAOYSA-N
- SMILES
- CS(O)(=O)=O.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
- FDA UNII
- 74 WJ5PJB · DV74WJ5PJB
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
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 Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds bind to and activate ADRENERGIC BETA-2 RECEPTORS.
Applications
UsesIsoetharine Mesylate Salt is a β-adrenergic receptor agonist. Also, it is pregnane X receptor (PXR) activator capable of upregulating CYP450 expression.
Useschelating agent
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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