WAY-278559-A - 10mM in DMSO , CAS No.301330-81-4

CAS: 301330-81-4 Cat. No.: W423105 Molecular Weight: 285.38402 PubChem CID: 692279

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

ethanolamine kinase 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: 3.493
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)OC)C(=C2)C
• IUPAC Name: 2-(4-ethylpiperazin-1-yl)-7-methoxy-4-methylquinoline
• InChIKey: MNHUPYMQGWNISM-UHFFFAOYSA-N
• INCHI: 1S/C17H23N3O/c1-4-19-7-9-20(10-8-19)17-11-13(2)15-6-5-14(21-3)12-16(15)18-17/h5-6,11-12H,4,7-10H2,1-3H3
• Isomeric SMILES: CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)OC)C(=C2)C
• PubChem CID: 692279
• Molecular Weight: 285.38402

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Aminoquinolines and derivatives Dialkylarylamines Anisoles N-alkylpiperazines Methylpyridines Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Aminoquinoline - Quinoline - Anisole - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Methylpyridine - N-alkylpiperazine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 285.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 285.184 Da
• Monoisotopic Mass: 285.184 Da
• Topological Polar Surface Area: 28.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 330.000
• 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