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

CAS: 38363-32-5 Cat. No.: P121753 分子式: C₃₆H₆₀N₂O₈S 分子量: 680.94 EC番号: 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

同義語

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

仕様と純度

analytical standard, 1.00mg/ml in methanol

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

アクションタイプ

ANTAGONIST

名前と識別子

パブケム・シド

528773603

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive
• 分子量: 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