Isotimolol - ≥97% , CAS No.59697-06-2

CAS: 59697-06-2 Cat. No.: I1036598 Formula: C₁₃H₂₄N₄O₃S Peso molecolare: 316.42 Numero EC: 806-079-5 PubChem CID: 12296653

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC(C)(C)NCC(CO)OC1=NSN=C1N2CCOCC2
• IUPAC Name: 3-(tert-butylamino)-2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-1-ol
• InChIKey: MAMSPDKEMJALRZ-UHFFFAOYSA-N
• INCHI: 1S/C13H24N4O3S/c1-13(2,3)14-8-10(9-18)20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
• Isomeri SMILES: CC(C)(C)NCC(CO)OC1=NSN=C1N2CCOCC2
• PubChem CID: 12296653
• Peso molecolare: 316.42

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 1,3-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Alkyl aryl ether - Morpholine - Oxazinane - Imidolactam - 1,3-aminoalcohol - Heteroaromatic compound - Azole - Thiadiazole - Oxacycle - Dialkyl ether - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organooxygen compound - Alcohol - Primary alcohol - Hydrocarbon derivative - 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: 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

Proprietà chimiche e fisiche

• Peso molecolare: 316.420 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 316.157 Da
• Monoisotopic Mass: 316.157 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 310.000
• 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