Isoproterenol Sulfate Dihydrate - 10mM in DMSO , CAS No.299-95-6

CAS: 299-95-6 Cat. No.: I423081 Molecular Weight: 556.62

GRADE & PURITY 10mM in DMSO

Synonyms

Isoprenaline sulphate|299-95-6|Isoproterenol sulfate|Isoproterenol sulfate anhydrous|Isoprenaline sulfate|Novodrine|dl-Isoprenaline sulfate|Isoprenaline sulfate (2:1)|dl-Isoproterenol sulfate|(+-)-Isoprenaline sulfate|(+-)-Isoproterenol sulfate|Isoprotere

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Isoprenaline sulphate | 299-95-6 | Isoproterenol sulfate | Isoproterenol sulfate anhydrous | Isoprenaline sulfate | Novodrine | dl-Isoprenaline sulfate | Isoprenaline sulfate (2:1) | dl-Isoproterenol sulfate | (+-)-Isoprenaline sulfate | (+-)-Isoproterenol sulfate | Isoprotere

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O
• IUPAC Name: 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid
• InChIKey: ZOLBALGTFCCTJF-UHFFFAOYSA-N
• INCHI: 1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
• Isomeric SMILES: CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O
• RTECS: DO2273000
• Molecular Weight: 556.62
• Reaxy-Rn: 3802093
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3802093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic sulfuric acids Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Sulfuric acid - Aralkylamine - Monocyclic benzene moiety - Organic sulfuric acid or derivatives - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 83 °C
• Molecular Weight: 520.600 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 520.209 Da
• Monoisotopic Mass: 520.209 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Shuyu Ouyang, Dachuan Zhang, Tengfei Zhu, Shuting Yu, Wunier, Qian-Nan Hu, Yingying Le.  (2021)  Development of 3D-QSAR models for predicting the activities of chemicals to stimulate muscle growth via β2-adrenoceptor.  TOXICOLOGY IN VITRO,      [PMID:34601065] [10.1016/j.tiv.2021.105251]