6-Chloro-4,5-diaminopyrimidine - ≥97% , CAS No.4316-98-7

CAS: 4316-98-7 Cat. No.: C136615 Molecular Weight: 144.562 EC Number: 224-341-1

GRADE & PURITY ≥97%

Synonyms

4,5-Pyrimidinediamine, 6-chloro- pound>>4,5-Diamino-6-chloropyrimidine | SY009454 | F2124-0097 | InChI=1/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9 | NSC36907 | NSC-36907 | AM20100136 | 4, 6-chloro- | AB01351 | AKOS000320499 | Pyrimidine, 4,5-diamino

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 5-Pyrimidinediamine, 6-chloro- pound>>4, 5-Diamino-6-chloropyrimidine | SY009454 | F2124-0097 | InChI=1/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H, 6H2, (H2, 7, 8, 9 | NSC36907 | NSC-36907 | AM20100136 | 4, 6-chloro- | AB01351 | AKOS000320499 | Pyrimidine, 4, 5-diamino

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185495
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185495
• Canonical Smiles: C1=NC(=C(C(=N1)Cl)N)N
• IUPAC Name: 6-chloropyrimidine-4,5-diamine
• InChIKey: VNSFICAUILKARD-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
• Isomeric SMILES: C1=NC(=C(C(=N1)Cl)N)N
• Molecular Weight: 144.562
• Reaxy-Rn: 126890
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126890&ln=

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: Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 259 °C(dec.)
• Molecular Weight: 144.560 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 144.02 Da
• Monoisotopic Mass: 144.02 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.600
• 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