Terbutaline hemisulfate
Basic information
- CAS
23031-32-5- Standard SMILES
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O- InChIKey
MUPQZWGSBCWCAV-UHFFFAOYSA-N- Molecular formula
- C12H21NO7S
- Average molar mass
- 323.36 g/mol
- Monoisotopic mass
- 323.10387318
Overview
See also: Terbutaline Sulfate (annotation moved to).
Names & identifiers
- Preferred name
- Terbutaline hemisulfate
- IUPAC
- 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sulfuric acid
- English name
- TERBUTALINE SULFATE
- Molecular formula
- C24H40N2O10S
- Molecular weight
- 548.65
Names & synonyms
TERBUTALINE HEMISULFATETerbutaline (sulfate)MLS000069693SMR000058516MFCD000795842-t-Butylamino-1-(3,5-dihydroxyphenyl)ethanolSR-01000000174Opera_ID_4981164563-86-3SCHEMBL41870MLS001148384SPECTRUM1500558
Show more names
TERBUTALINE SULPHATETERBUTALINE HEMISULFATE SALTTERBUTALIN SULFATEbricanylBRETHINEBRETHAIRETerbutaline sulfate CRSTERBULConvon
CHEMBL1160544REGID_for_CID_657301HMS500D20HMS1921C15HMS2092K19HMS2231H10HMS3259J05HMS3372I16
Database identifiers
- CAS
23031-32-5- PubChem CID
- 657301
- ChEMBL
CHEMBL1160544
Properties
Computed structural properties
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
Solubility>41.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 246 · 246-248°C
- Density
- 1.184 · 1.1840 (rough estimate)
- refractive index
- 1.69 · 1.6900 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: soluble100mg/mL, clear to slightly hazy, colorless to yellow
- pka
- 1 · pKa1 8.8, pKa2 10.1, pKa3 11.2(at 25℃)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
- InChIKey
- KFVSLSTULZVNPG-UHFFFAOYSA-N
- SMILES
- C1(=CC(=CC(O)=C1)O)C(O)CNC(C)(C)C.C1(=CC(=CC(O)=C1)O)C(O)CNC(C)(C)C.S(=O)(=O)(O)O
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
- wgk
- 3
- rtecs
- DN9000000
- hs_code
- 2922504500
- Toxicity
- dog,LD50,intravenous,116mg/kg (116mg/kg),Kiso to Rinsho. Clinical Report. Vol. 6, Pg. 757, 1972.
- risk_code
- 42/43-63
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Cardio-vascular system
- Hazard statements
- H361
- Hazard Classifications
- Repr. 2STOT SE 1
- Precautionary statements
- P280
Chemistry & industry
Applications
DescriptionTerbutaline (hemisulfate) (Item No. 21292) is an analytical reference standard categorized as a β2-adrenergic receptor agonist. Terbutaline has been used to enhance physical performance in athletes. This product is intended for use in analytical forensic applications. This product is also available as a general research tool .
DescriptionTerbutaline is the N-t-butyl analogue of metaproterenol and, as such, would be expected to have a more potent β2-selectivity. When compared to metaproterenol, terbutaline has a threefold greater potency at the β2-receptor. Like metaproterenol, it is resistant to COMT and slowly metabolized by MAO, therefore having good oral bioavailability with similar onset and duration. Terbutaline is available as tablets and solutions for injection and inhalation. Adverse effects are similar to other direct-acting β2-selective agonists, however, with a greater incidence of palp
UsesTerbutaline Sulfate is derived from the starting material, Terbutaline Hemisulfate Salt (T109750), which is a β-adrenergic receptor agonist. A Bronchodilator; Metabolite of Terbutaline (T109763).
UsesA B-Adrenergic receptor agonist. A Bronchodilator
Usesbetaadrenergic agonist, bronchodilator
UsesAnti Asthmatic
Upstream & downstream products
Upstream raw materials
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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