Oxmetidine , CAS No.72830-39-8

CAS: 72830-39-8 Cat. No.: O1053497 Peso molecular: 399.500 Número EC: EINECS276-926-6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
• InChIKey: YTBDPHYVGACIPC-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
• Peso molecular: 399.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Benzenoids Hydropyrimidines Heteroaromatic compounds Imidazoles Lactams Acetals Sulfenyl compounds Azacyclic compounds Dialkylthioethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Hydropyrimidine - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Sulfenyl compound - Thioether - Secondary amine - Azacycle - Dialkylthioether - Oxacycle - Acetal - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• External Descriptors: imidazoles - benzodioxoles - pyrimidone

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

Propiedades químicas y físicas

• Peso molecular: 399.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 399.137 Da
• Monoisotopic Mass: 399.137 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 629.000
• 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: 1