1H-Purine-2,6-dione,8-bromo-3,9-dihydro- supplier

Name
8-BROMOXANTHINE
EINECS
CAS No. 10357-68-3
Article Data7
CAS DataBase
Density 2.118 g/cm³
Solubility
Melting Point
Formula C₅H₃BrN₄O₂
Boiling Point
Molecular Weight 231.008
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Purine-2,6-dione,8-bromo-3,7-dihydro- (9CI);Xanthine, 8-bromo- (6CI,7CI,8CI);8-Bromopurine-2,6-diol;8-Bromoxanthine;NSC 24131;
PSA 94.40000
LogP -0.29800

1H-Purine-2,6-dione,8-bromo-3,9-dihydro- Specification

The 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-, with the CAS registry number 10357-68-3, is also known as Xanthine, 8-bromo-. This chemical's molecular formula is C₅H₃BrN₄O₂ and molecular weight is 231.01. What's more, its IUPAC name is 8-Bromo-3,7-dihydropurine-2,6-dione.

Physical properties of 1H-Purine-2,6-dione,8-bromo-3,9-dihydro- are: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): -2.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 58.44 Å²; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 40.98 cm³; (15)Molar Volume: 109 cm³; (16)Polarizability: 16.24×10^-24 cm³; (17)Surface Tension: 81.1 dyne/cm; (18)Density: 2.118 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C12=C(NC(=O)NC1=O)N=C(N2)Br
(2)InChI: InChI=1S/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)
(3)InChIKey: ZFQWSCZYQLPFFZ-UHFFFAOYSA-N

Product Name

8-BROMOXANTHINE

1H-Purine-2,6-dione,8-bromo-3,9-dihydro- Specification

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