Timolol hemihydrate , CAS No.91524-16-2

CAS: 91524-16-2 Cat. No.: T926596 Numero EC: 691-281-4 PubChem CID: 62933

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.O
• IUPAC Name: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;hydrate
• InChIKey: TWBNMYSKRDRHAT-RCWTXCDDSA-N
• INCHI: 1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1
• Isomeri SMILES: CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O
• CAS alternativo: 91524-16-2
• PubChem CID: 62933
• Termini MeSH: (S)-1-((1,1-Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadazol-3-yl)oxy)-2-propanol;2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)-;Blocadren;L 714,465;L-714,465;L714,465;MK 950;MK-950;MK950;Optimol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Alkyl aryl ethers Morpholines Imidolactams Thiadiazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dialkylarylamine - Alkyl aryl ether - Morpholine - Oxazinane - Imidolactam - Azole - Heteroaromatic compound - Thiadiazole - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Azacycle - Secondary amine - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• External Descriptors: hydrate

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

Proprietà chimiche e fisiche

• Peso molecolare: 650.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 14
• Exact Mass: 650.324 Da
• Monoisotopic Mass: 650.324 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 310.000
• 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