Timolol hemihydrate , CAS No.91524-16-2

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

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O
• Alternate CAS: 91524-16-2
• PubChem CID: 62933
• MeSH Entry Terms: (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
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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