Pamatolol , CAS No.59110-35-9

CAS: 59110-35-9 Cat. No.: P1347370 PubChem CID: 43150

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ANTAGONIST

Namen und Kennungen

• Kanonisches Lächeln: CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O
• IUPAC Name: methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]carbamate
• InChIKey: UGENBJKPPGFFAT-UHFFFAOYSA-N
• INCHI: 1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)
• Isomere SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O
• Alternative CAS-Nummer: 59110-35-9,59954-01-7 (sulfate2:1)
• PubChem CID: 43150
• MeSH-Eintrag: H104-08;methyl (4-(2-hydroxy-3-(isopropylamino)propoxy)phenylethyl)carbamate;pamatolol;pamatolol hydrochloride;pamatolol sulfate (2:1)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Methylcarbamates Secondary alcohols Organic carbonic acids and derivatives 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Methylcarbamate - Carbamic acid ester - 1,2-aminoalcohol - Secondary alcohol - Carbonic acid derivative - Secondary aliphatic amine - Ether - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 310.390 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 310.189 Da
• Monoisotopic Mass: 310.189 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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