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Name |
1H-Purine-2,6-dione,8-bromo-3,9-dihydro- |
EINECS | N/A |
CAS No. | 10357-68-3 | Density | 2.118 g/cm3 |
PSA | 94.40000 | LogP | -0.29800 |
Solubility | N/A | Melting Point |
N/A |
Formula | C5H3BrN4O2 | Boiling Point | N/A |
Molecular Weight | 231.008 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 7 |
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