4-(4-Chlorophenyl)amino-5-amino-6-chloropyrimidine - ≥97% , CAS No.103505-49-3

CAS: 103505-49-3 Cat. No.: C344073 Molecular Weight: 255.103

GRADE & PURITY ≥97%

Synonyms

6-Chloro-N~4~-(4-chlorophenyl)pyrimidine-4,5-diamine | 6-chloro-4-N-(4-chlorophenyl)pyrimidine-4,5-diamine | MFCD08367511 | SCHEMBL1896427 | 4-(4-Chlorophenyl)amino-5-amino-6-chloropyrimidine | SB59100 | 6-Chloro-N4-(4-chlorophenyl)-4,5-pyrimidinediamine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

6-Chloro-N~4~-(4-chlorophenyl)pyrimidine-4, 5-diamine | 6-chloro-4-N-(4-chlorophenyl)pyrimidine-4, 5-diamine | MFCD08367511 | SCHEMBL1896427 | 4-(4-Chlorophenyl)amino-5-amino-6-chloropyrimidine | SB59100 | 6-Chloro-N4-(4-chlorophenyl)-4, 5-pyrimidinediamine

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768504
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768504
• Canonical Smiles: C1=CC(=CC=C1NC2=C(C(=NC=N2)Cl)N)Cl
• IUPAC Name: 6-chloro-4-N-(4-chlorophenyl)pyrimidine-4,5-diamine
• InChIKey: SBVWMYQOOUEPCH-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2N4/c11-6-1-3-7(4-2-6)16-10-8(13)9(12)14-5-15-10/h1-5H,13H2,(H,14,15,16)
• Isomeric SMILES: C1=CC(=CC=C1NC2=C(C(=NC=N2)Cl)N)Cl
• Molecular Weight: 255.103
• Reaxy-Rn: 20221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20221&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Halopyrimidines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Secondary amines Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Halopyrimidine - Aryl halide - Aryl chloride - Pyrimidine - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Organoheterocyclic compound - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Flash Point(°C): 193℃
• Boil Point(°C): 3395.618ºC at 760 mmHg
• Molecular Weight: 255.100 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.013 Da
• Monoisotopic Mass: 254.013 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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