Dicloromezotiaz - ≥98% , CAS No.1263629-39-5

CAS: 1263629-39-5 Cat. No.: D964253 Molecular Weight: 452.700 EC Number: 809-927-2

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: CC1=CC=CN2C1=[N+](C(=C(C2=O)C3=CC(=CC(=C3)Cl)Cl)[O-])CC4=CN=C(S4)Cl
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
• InChIKey: PVDQXPBKBSCNJZ-UHFFFAOYSA-N
• INCHI: 1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3
• Molecular Weight: 452.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Dichlorobenzenes Pyrimidones 2,5-disubstituted thiazoles Methylpyridines Pyridinium derivatives Aryl chlorides Vinylogous amides Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - 1,3-dichlorobenzene - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Methylpyridine - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Pyridinium - Pyrimidine - Benzenoid - Azole - Vinylogous amide - Vinylogous acid - Thiazole - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 452.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 450.972 Da
• Monoisotopic Mass: 450.972 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 800.000
• 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