Benzylhydrochlorothiazide - ≥95% , CAS No.1824-50-6

CAS: 1824-50-6 Cat. No.: B1363838 PubChem CID: 2348

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
• IUPAC Name: 3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1\u03bb6,2,4-benzothiadiazine-7-sulfonamide
• InChIKey: BWSSMIJUDVUASQ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)
• Isomere SMILES: C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
• Alternative CAS-Nummer: 1824-50-6,96782-98-8,96782-97-7
• PubChem CID: 2348
• NSC-Nummer: 263220
• MeSH-Eintrag: benzylhydrochlorothiazide;BHCTh

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiadiazines
      • Subclass Benzothiadiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-benzothiadiazine-1,1-dioxides
• Alternative Parents: Secondary alkylarylamines Organosulfonamides Benzene and substituted derivatives Aryl chlorides Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
• External Descriptors: benzothiadiazine

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: 387.900 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 387.011 Da
• Monoisotopic Mass: 387.011 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 652.000
• 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