Cas no 125802-55-3 (1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-)

1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]- structure
125802-55-3 structure
Product Name:1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-
CAS No:125802-55-3
MF:C18H15ClN6
MW:350.804901361465
CID:185428
PubChem ID:5271940
Update Time:2025-04-19

1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]- Chemical and Physical Properties

Names and Identifiers

    • 1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-
    • 1,4-benzenediamine, N~1~-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-
    • 4-N-(9-benzyl-2-chloropurin-6-yl)benzene-1,4-diamine
    • N1-(9-Benzyl-2-chloro-9H-purin-6-yl)benzene-1,4-diamine
    • 1,4-Benzenediamine, N-(2-chloro-9-(phenylmethyl)-9H-purin-6-yl)-
    • 9AA3HAW75V
    • N~1~-(9-Benzyl-2-chloro-9H-purin-6-yl)benzene-1,4-diamine
    • CHEMBL29076
    • 125802-55-3
    • N1-(9-benzyl-2-chloro-purin-6-yl)benzene-1,4-diamine
    • N1-[2-Chloro-9-(phenylmethyl)-9H-purin-6-yl]-1,4-benzenediamine
    • 1,4-Benzenediamine, N-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-
    • DTXSID60925285
    • 1,4-Benzenediamine, N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]-
    • Inchi： 1S/C18H15ClN6/c19-18-23-16(22-14-8-6-13(20)7-9-14)15-17(24-18)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10,20H2,(H,22,23,24)
    • InChI Key： LTWAAWMGZAVRBE-UHFFFAOYSA-N
    • SMILES： ClC1N=C(C2=C(N=1)N(C=N2)CC1C=CC=CC=1)NC1C=CC(=CC=1)N

Computed Properties

  • Exact Mass: 350.10495
  • Monoisotopic Mass: 350.104672
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 4
  • Complexity: 424
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 81.6
  • XLogP3: 3.8

Experimental Properties

  • Density: 1.43
  • Boiling Point: 552.4°C at 760 mmHg
  • Flash Point: 287.9°C
  • Refractive Index: 1.736
  • PSA: 81.65

1,4-Benzenediamine,N1-[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]- Related Literature

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