Penbutolol - Moligand™, ≥98% , CAS No.38363-40-5

CAS: 38363-40-5 Cat. No.: P612688 Formule: C₁₈H₂₉NO₂ Poids moléculaire: 291.43

GRADE & PURITY Moligand™, ≥98%

Synonyms

PENBUTOLOL [WHO-DD] | (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol | 2-PROPANOL, 1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)- | Penbutololum | UNII-78W62V43DY | C07416 | PENBUTOLOL SULFATE | tert-butyl[(2S)-3-(2-cyclopenty

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

PENBUTOLOL [WHO-DD] | (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol | 2-PROPANOL, 1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)- | Penbutololum | UNII-78W62V43DY | C07416 | PENBUTOLOL SULFATE | tert-butyl[(2S)-3-(2-cyclopenty

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

Sourires canoniques

O[C@H](COc1ccccc1C1CCCC1)CNC(C)(C)C

IUPAC Name

tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine

InChIKey

KQXKVJAGOJTNJS-HNNXBMFYSA-N

INCHI

1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

Isomères SMILES

CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O

CAS alternatif

36507-48-9;38363-32-5;38363-41-6

Poids moléculaire

291.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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: Aromatic homomonocyclic compounds
• 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: ethanolamines

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

Propriétés chimiques et physiques

• Poids moléculaire: 291.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 291.22 Da
• Monoisotopic Mass: 291.22 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1