Penbutolol solution - analytical standard, 1.00mg/ml in methanol , CAS No.38363-32-5

CAS: 38363-32-5 Cat. No.: P121753 Molecular Weight: 680.94 EC Number: 253-906-5

GRADE & PURITY Analytical standard, 1.00mg/ml in methanol

Synonyms

PENBUTOLOL SULFATE [ORANGE BOOK] | Penbutolol sulfato | PENBUTOLOL SULFATE | (2S)-1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-2-PROPANOL SULFATE (SALT) | PENBUTOLOL SULFATE [JAN] | Penbutolol Sulfate (2:1) | EINECS 253-906-5 | PENBUTOLOL SULFATE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PENBUTOLOL SULFATE [ORANGE BOOK] | Penbutolol sulfato | PENBUTOLOL SULFATE | (2S)-1-(2-CYCLOPENTYLPHENOXY)-3-((1, 1-DIMETHYLETHYL)AMINO)-2-PROPANOL SULFATE (SALT) | PENBUTOLOL SULFATE [JAN] | Penbutolol Sulfate (2:1) | EINECS 253-906-5 | PENBUTOLOL SULFATE

Specifications & Purity

analytical standard, 1.00mg/ml in methanol

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

ANTAGONIST

Names and Identifiers

• Pubchem Sid: 528773603
• Canonical Smiles: CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O
• IUPAC Name: (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol;sulfuric acid
• InChIKey: FEDSNBHHWZEYTP-ZFQYHYQMSA-N
• INCHI: 1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1
• Isomeric SMILES: CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O
• Molecular Weight: 680.94
• Reaxy-Rn: 25433237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25433237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 680.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 14
• Exact Mass: 680.407 Da
• Monoisotopic Mass: 680.407 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3