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Xopenex HFA structure
Xopenex HFA structure

Xopenex HFA

Iupac Name:4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3R)-2,3-dihydroxybutanedioic acid
CAS No.: 661464-94-4
Molecular Weight:389.401
Modify Date.: 2022-10-26 11:33
Introduction: Anti-asthmatic and bronchodilator( 2-adrenergic receptor agonist). View more+
1. Names and Identifiers
1.1 Name
Xopenex HFA
1.2 Synonyms

(2R,3R)-2,3-Dihydroxysuccinic acid - 2-(hydroxymethyl)-4-{(1R)-1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol (1:2) (alpha1R)-alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol (2R,3R)-2,3-dihydroxybutanedioate (2:1) (R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxy-methyl)phenol (2R,3R)-2,3-dihydroxysucci (R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxy-methyl)phenol (2R,3R)-2,3-dihydroxysuccinat 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (α1R)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt) Butanedioic acid, 2,3-dihydroxy-, (2R,3R)-, compd. with (αR)-α-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol (1:2) Levalbuterol tartrate Levalbuterol tartrate(Levosalbutamol tartrate) Levosalbutamol tartrate Xopenex HFA Xopenex HFA USP/EP/BP

1.3 CAS No.
661464-94-4
1.4 CID
49799979
1.5 Molecular Formula
C17H27NO9 (isomer)
1.6 Inchi
InChI=1S/C13H21NO3.C4H6O6/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;1-,2-/m01/s1
1.7 InChkey
SQOXPNYIJRDVRE-RVHANOPWSA-N
1.8 Canonical Smiles
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.C(C(C(=O)O)O)(C(=O)O)O
1.9 Isomers Smiles
CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
2. Properties
3.1 Precise Quality
389.16900
3.1 PSA
187.78000
3.1 logP
-0.42570
3. Use and Manufacturing
4.1 Usage
Anti-asthmatic and bronchodilator( 2-adrenergic receptor agonist).
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Other Information
6.0 Uses
Anti-asthmatic and bronchodilator( 2-adrenergic receptor agonist).
6.1 Brand name
Xopenex (Sepracor).
7. Computational chemical data
  • Molecular Weight: 389.401g/mol
  • Molecular Formula: C17H27NO9
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 389.16858144
  • Monoisotopic Mass: 389.16858144
  • Complexity: 361
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 188
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADJzhmAYyDoLAAgCIAiDSCAICAAAgIAAIiIFOCIgLNzaCkROEcAAl8BGZmAfT4OQOIAACAAAIAABAAAQAABAAAAAAAAAAAA==
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