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Chemical Product CAS:39150-43-13,5-dibromo-4-[(E)-(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide

CAS:39150-43-1
3,5-dibromo-4-[(E)-(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide

  • CAS No:

    39150-43-1
  • Name:

    3,5-dibromo-4-[(E)-(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide
  • Molecular Formula:

    C10H10Br2N8O2S
  • Molecular Weight:

    466.1118
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3,5-dibromo-4-[(E)-(2,4,6-triaminopyrimidin-5 ( CASNO:39150-43-1 )

Identification and Related Records
Name:
3,5-dibromo-4-[(E)-(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide
CAS Registry number:
39150-43-1
Synonyms:
3,5-dibromo-4-[(e)-(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide
NSC114354
AC1L6PRC
AC1Q6VDM
AR-1E9531
NSC-114354
3,5-dibromo-4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide
Molecular Formula:
C10H10Br2N8O2S
Molecular Weight:
466.1118
Inchi:
InChI=1/C10H10Br2N8O2S/c11-4-1-3(23(16,21)22)2-5(12)6(4)19-20-7-8(13)17-10(15)18-9(7)14/h1-2H,(H2,16,21,22)(H6,13,14,15,17,18)/b20-19+
Canonical SMILES:
C1=C(C=C(C(=C1Br)N=NC2=C(N=C(N=C2N)N)N)Br)S(=O)(=O)N
Chemical and Physical Properties
Density:
2.47g/cm3
Boiling Point:
845.2°C at 760 mmHg
Refractive Index:
1.911
Flash Point:
465°C
Computed Properties:
Molecular Weight:466.1118 [g/mol]
Molecular Formula:C10H10Br2N8O2S
XLogP3-AA:0.9
H-Bond Donor:4
H-Bond Acceptor:5
Rotatable Bond Count:3
Tautomer Count:15
Exact Mass:465.899371
MonoIsotopic Mass:463.901417
Topological Polar Surface Area:197
Heavy Atom Count:23
Formal Charge:0
Complexity:520
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:4
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:6
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