Tomizine , CAS No.50602-44-3

CAS: 50602-44-3 Cat. No.: T1245575 Formula: C₇H₉ClN₄OS Peso molecolare: 232.69 PubChem CID: 128044

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Specifications

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Nomi e identificatori

• Sorrisi canonici: COC1=C2C(=NC=N1)SCC(=N2)N.Cl
• IUPAC Name: 4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine;hydrochloride
• InChIKey: NTLYNOPIQSYARR-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4OS.ClH/c1-12-6-5-7(10-3-9-6)13-2-4(8)11-5;/h3H,2H2,1H3,(H2,8,11);1H
• Isomeri SMILES: COC1=C2C(=NC=N1)SCC(=N2)N.Cl
• PubChem CID: 128044
• Peso molecolare: 232.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams 1,4-thiazines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Alkyl aryl ether - Imidolactam - Pyrimidine - Para-thiazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 232.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 232.019 Da
• Monoisotopic Mass: 232.019 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3

Domande frequenti

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50602-44-3, the molecular formula is C7H9ClN4OS, and the molecular weight is 232.69 g/mol. InChIKey NTLYNOPIQSYARR-UHFFFAOYSA-N.

What documentation is provided?

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