CG347B - ≥98% , CAS No.1598426-03-9

CAS: 1598426-03-9 Cat. No.: C412761 Molecular Weight: 283.32

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CG347B is a selective inhibitor of HDAC6.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CG347B is a selective inhibitor of HDAC6.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1)NC2(CC2)C3=CC=CC=C3
• IUPAC Name: ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate
• InChIKey: CTTSUGRYXUPYIO-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O2/c1-2-21-14(20)12-10-17-15(18-11-12)19-16(8-9-16)13-6-4-3-5-7-13/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)
• Isomeric SMILES: CCOC(=O)C1=CN=C(N=C1)NC2(CC2)C3=CC=CC=C3
• Molecular Weight: 283.32
• Reaxy-Rn: 28011753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28011753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Secondary alkylarylamines Benzene and substituted derivatives Heteroaromatic compounds Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine 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

• Molecular Weight: 283.320 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 283.132 Da
• Monoisotopic Mass: 283.132 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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