WL-309756 - 10mM in DMSO , CAS No.3149-90-4

CAS: 3149-90-4 Cat. No.: W423266 Formula: C₆H₅ClN₄O Molecular Weight: 184.58 PubChem CID: 1082919

GRADE & PURITY 10mM in DMSO

Synonyms

6-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | 5-Chloro-4-hydroxy-6-methyl-1,3,3a,7-tetraazaindene | 6-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 6-Chloro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 6-chloro-5-methy

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antitumor activity

Specifications

Synonyms

6-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | 5-Chloro-4-hydroxy-6-methyl-1,3,3a,7-tetraazaindene | 6-Chloro-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 6-Chloro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 6-chloro-5-methy

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

alogp

1.484

hbd_count

1

Names and Identifiers

Canonical Smiles

CC1=C(C(=O)N2C(=N1)N=CN2)Cl

IUPAC Name

6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

InChIKey

IRXVAONSVXJDSS-UHFFFAOYSA-N

INCHI

1S/C6H5ClN4O/c1-3-4(7)5(12)11-6(10-3)8-2-9-11/h2H,1H3,(H,8,9,10)

Isomeric SMILES

CC1=C(C(=O)N2C(=N1)N=CN2)Cl

PubChem CID

1082919

Molecular Weight

184.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Pyrimidones Halopyrimidines Aryl chlorides Triazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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

• dmso_mM_max_solubility: 10
• Molecular Weight: 184.580 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 184.015 Da
• Monoisotopic Mass: 184.015 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 343.000
• 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