Butyryl timolol - ≥98% , CAS No.106351-79-5

CAS: 106351-79-5 Cat. No.: B1025419 Molecular Weight: 386.500

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(=O)O[C@@H](CNC(C)(C)C)COC1=NSN=C1N2CCOCC2
• IUPAC Name: [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanoate
• InChIKey: IGJCFKQCZRWRRM-ZDUSSCGKSA-N
• INCHI: 1S/C17H30N4O4S/c1-5-6-14(22)25-13(11-18-17(2,3)4)12-24-16-15(19-26-20-16)21-7-9-23-10-8-21/h13,18H,5-12H2,1-4H3/t13-/m0/s1
• Molecular Weight: 386.500

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 Fatty acid esters Imidolactams Morpholines Thiadiazoles Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Alkyl aryl ether - Fatty acid ester - Morpholine - Fatty acyl - Oxazinane - Imidolactam - Azole - Heteroaromatic compound - Thiadiazole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 386.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 386.199 Da
• Monoisotopic Mass: 386.199 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 429.000
• 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