tert-Butyl (6-chloropyrimidin-4-yl)carbamate - ≥97% , CAS No.1849595-31-8

CAS: 1849595-31-8 Cat. No.: T954899 Molecular Weight: 229.660

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC(=NC=N1)Cl
• IUPAC Name: tert-butyl N-(6-chloropyrimidin-4-yl)carbamate
• InChIKey: WHVHXPVFUMYVLW-UHFFFAOYSA-N
• INCHI: 1S/C9H12ClN3O2/c1-9(2,3)15-8(14)13-7-4-6(10)11-5-12-7/h4-5H,1-3H3,(H,11,12,13,14)
• Molecular Weight: 229.660

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Imidolactams Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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

• Molecular Weight: 229.660 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 229.062 Da
• Monoisotopic Mass: 229.062 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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