6H-Purin-6-one,8-bromo-1,9-dihydro-(CAS No. 56046-36-7)

Details:

6H-Purin-6-one,8-bromo-1,9-dihydro-(CAS No. 56046-36-7)
Directory
1. Identification and Related Records
2. Chemical and Physical Properties
6H-Purin-6-one,8-bromo-1,9-dihydro- C5H3BrN4O (cas 56046-36-7) Molecular Structure
56046-36-7 Structure
Identification and Related Records
【Name】
6H-Purin-6-one,8-bromo-1,9-dihydro-
【Iupac name】
8-bromo-3,7-dihydropurin-6-one
【CAS Registry number】
56046-36-7
【Synonyms】
6H-Purin-6-one,8-bromo-1,7-dihydro- (9CI)
Hypoxanthine, 8-bromo- (7CI)
8-Bromohypoxanthine
NSC 112525
SQ 22055
【Molecular Formula】
C5H3 Br N4 O (Products with the same molecular formula)
【Molecular Weight】
215.01
【Inchi】
InChI=1/C5H3BrN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1-2H,(H,7,8,9,10,11)
【Canonical SMILES】
C1=NC(=O)C2=C(N1)N=C(N2)Br
【MOL File】
56046-36-7.mol
Chemical and Physical Properties
【Density】
2.54g/cm3
【Boiling Point】
299.8°Cat760mmHg
【Refractive Index】
1.958
【Flash Point】
135.1°C
【Computed Properties】
Molecular Weight:215.00752 [g/mol]
Molecular Formula:C5H3BrN4O
XLogP3-AA:0.5
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:8
Exact Mass:213.949023
MonoIsotopic Mass:213.949023
Topological Polar Surface Area:70.1
Heavy Atom Count:11
Formal Charge:0
Complexity:219
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:1
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1