WAY-271933 - 10mM in DMSO , CAS No.612525-79-8

CAS: 612525-79-8 Cat. No.: W425070 Molecular Weight: 329.3769 PubChem CID: 830335

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

DOT1L inhibitors

Specifications

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: 1.283
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 528767750
• Canonical Smiles: CN1C(=NN=C1SCC(=O)N)COC2=CC=CC3=C2N=CC=C3
• IUPAC Name: 2-[[4-methyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• InChIKey: RUFRDGFDDCXLKA-UHFFFAOYSA-N
• INCHI: 1S/C15H15N5O2S/c1-20-13(18-19-15(20)23-9-12(16)21)8-22-11-6-2-4-10-5-3-7-17-14(10)11/h2-7H,8-9H2,1H3,(H2,16,21)
• Isomeric SMILES: CN1C(=NN=C1SCC(=O)N)COC2=CC=CC3=C2N=CC=C3
• PubChem CID: 830335
• Molecular Weight: 329.3769

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Alkylarylthioethers Alkyl aryl ethers Pyridines and derivatives Benzenoids Triazoles Heteroaromatic compounds Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Pyridine - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 329.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 329.095 Da
• Monoisotopic Mass: 329.095 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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