4-Chloro-6-isopropylthieno[2,3-d]pyrimidine - ≥95% , CAS No.439692-52-1

CAS: 439692-52-1 Cat. No.: C700276 Molecular Weight: 212.70 EC Number: 849-860-6

GRADE & PURITY ≥95%

Synonyms

4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-chloro-6-propan-2-ylthieno[2, 3-d]pyrimidine

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC2=C(S1)N=CN=C2Cl
• IUPAC Name: 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine
• InChIKey: HOXIDKJKRREVOH-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN2S/c1-5(2)7-3-6-8(10)11-4-12-9(6)13-7/h3-5H,1-2H3
• Isomeric SMILES: CC(C)C1=CC2=C(S1)N=CN=C2Cl
• Molecular Weight: 212.70

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: 2,3,5-trisubstituted thiophenes Halopyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - 2,3,5-trisubstituted thiophene - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Thiophene - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen 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: Moisture sensitive
• Molecular Weight: 212.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 212.017 Da
• Monoisotopic Mass: 212.017 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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