SSD114 hydrochloride - ≥98% , CAS No.2319790-02-6

CAS: 2319790-02-6 Cat. No.: S412992 Formula: C₁₈H₂₁ClF₃N₃O Molecular Weight: 387.83 PubChem CID: 131839612

GRADE & PURITY ≥98%

Synonyms

SSD114 HCl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

SSD114 hydrochloride is a positive allosteric modulator (PAM) of GABAB receptor.

Specifications

Synonyms

SSD114 HCl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

SSD114 hydrochloride is a positive allosteric modulator (PAM) of GABAB receptor.

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

Pubchem Sid

528767204

Canonical Smiles

COC1=NC(=NC(=C1)C2=CC=C(C=C2)C(F)(F)F)NC3CCCCC3.Cl

IUPAC Name

N-cyclohexyl-4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;hydrochloride

InChIKey

YXQSTPASDICGCA-UHFFFAOYSA-N

INCHI

1S/C18H20F3N3O.ClH/c1-25-16-11-15(12-7-9-13(10-8-12)18(19,20)21)23-17(24-16)22-14-5-3-2-4-6-14;/h7-11,14H,2-6H2,1H3,(H,22,23,24);1H

PubChem CID

131839612

Molecular Weight

387.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Secondary alkylarylamines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 387.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 387.133 Da
• Monoisotopic Mass: 387.133 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 407.000
• 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: 2

XLogP3