WAY-388796 - ≥96% , CAS No.40106-58-9

CAS: 40106-58-9 Cat. No.: W418166 Formula: C₁₁H₁₁ClN₂S Molecular Weight: 238.74 EC Number: 691-874-8 PubChem CID: 2794752

GRADE & PURITY ≥96%

Synonyms

SR-01000061387-1 | FT-0707763 | 3-CHLORO-8-THIA-4,6-DIAZATRICYCLO[7.5.0.0(2),?]TETRADECA-1(9),2,4,6-TETRAENE | AKOS000281313 | 3-Chloro-8-thia-4,6- diazatricyclo[7.5.0.0{2,7}]tetradeca- 1(9),2(7),3,5-tetraene | 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta-4,

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PDE5 inhibitors; PARP-1 inhibitory activity; anticancer agents; inhibitors of PDE4; cMet inhibitors; LIMK1 inhibitors; LIMK1 inhibitors; c-Met kinase inhibitors;

Specifications

Synonyms

SR-01000061387-1 | FT-0707763 | 3-CHLORO-8-THIA-4,6-DIAZATRICYCLO[7.5.0.0(2),?]TETRADECA-1(9),2,4,6-TETRAENE | AKOS000281313 | 3-Chloro-8-thia-4,6- diazatricyclo[7.5.0.0{2,7}]tetradeca- 1(9),2(7),3,5-tetraene | 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta-4,

Specifications & Purity

≥96%

Storage

Protected from light,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

≥96%

Names and Identifiers

Pubchem Sid

504762146

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762146

Canonical Smiles

C1CCC2=C(CC1)SC3=C2C(=NC=N3)Cl

IUPAC Name

3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

InChIKey

AUYMUMFPLSANID-UHFFFAOYSA-N

INCHI

1S/C11H11ClN2S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2

Isomeric SMILES

C1CCC2=C(CC1)SC3=C2C(=NC=N3)Cl

PubChem CID

2794752

Molecular Weight

238.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Halopyrimidines Aryl chlorides Thiophenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Halopyrimidine - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiophene - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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

• Sensitivity: Hygroscopic;Light sensitive
• x_melt_point_char: 64-66°C
• Molecular Weight: 238.740 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 238.033 Da
• Monoisotopic Mass: 238.033 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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