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CAS No.: | 10381-75-6 |
---|---|
Name: | 8-BROMOTHEOPHYLLINE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C7H7BrN4O2 |
Molecular Weight: | 259.062 |
Synonyms: | 1H-Purine-2,6-dione,8-bromo-3,7-dihydro-1,3-dimethyl- (9CI);Theophylline, 8-bromo- (6CI,7CI,8CI);8-Bromotheophylline;Bromotheaminum;Bromotheophylline;NSC 164940; |
EINECS: | 233-846-6 |
Density: | 1.862 g/cm3 |
Melting Point: | 295-297 °C |
Boiling Point: | 469.468 °C at 760 mmHg |
Flash Point: | 237.726 °C |
Appearance: | White crystalline powder |
Risk Codes: | 20/21/22 |
Safety: | 24/25-36/37 |
Transport Information: | UN 2811 |
PSA: | 72.68000 |
LogP: | -0.27720 |
8-trifluoroacetoxymercuritheophylline
8-bromotheophylline
Conditions | Yield |
---|---|
With bromine; sodium hydrogencarbonate; potassium bromide at 80℃; for 0.5h; pH 7; | 96% |
theophylline
8-bromotheophylline
Conditions | Yield |
---|---|
With bromine In water; acetic acid at 50℃; for 4h; | 94.5% |
With bromine at 150℃; zuletzt auf 150grad; | |
With ethanol; bromine |
8-bromo-1,3-dimethyl-7-(1,1-dioxothietan-3-yl)-3,7-dihydro-1H-pyrine-2,6-dione
A
3-ethoxy-λ6-thietane 1,1-dioxide
B
8-bromotheophylline
Conditions | Yield |
---|---|
With sodium In ethanol for 0.5h; Heating; | A n/a B 85% |
8-nitrotheophylline
8-bromotheophylline
Conditions | Yield |
---|---|
With water; hydrogen bromide |
1,3-dimethyluric acid
A
8-bromotheophylline
Conditions | Yield |
---|---|
With phosphorus pentabromide; trichlorophosphate at 145 - 150℃; |
piperidine
8-bromotheophylline
1,3-dimethyl-8-(1-piperidyl)-7H-purine-2,6-dione
Conditions | Yield |
---|---|
for 2h; Heating; | 98% |
8-bromotheophylline
Conditions | Yield |
---|---|
Reflux; | 97.3% |
1,2-epoxy-7-octene
8-bromotheophylline
Conditions | Yield |
---|---|
With pyridine In butan-1-ol for 2h; Heating; | 97% |
1-bromo-2-(4'-methylphenoxy)ethane
8-bromotheophylline
7-(4'-methylphenoxy)ethyl-8-bromotheophylline
Conditions | Yield |
---|---|
With sodium ethanolate In ethanol for 9h; Heating; | 96% |
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The IUPAC name of 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-1,3-dimethyl- is 8-bromo-1,3-dimethyl-7H-purine-2,6-dione. With the CAS registry number 10381-75-6, it is also named as 8-Bromotheophylline. The product's categories are Pharmaceutical Raw Materials; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. It is white crystalline powder which is used as pharmaceutical intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -1.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.651; (13)Molar Refractivity: 50.84 cm3; (14)Molar Volume: 139 cm3; (15)Polarizability: 20.15×10-24 cm3; (16)Surface Tension: 70.8 dyne/cm; (17)Enthalpy of Vaporization: 73.18 kJ/mol; (18)Vapour Pressure: 5.49E-09 mmHg at 25°C; (19)Tautomer Count: 4; (20)Exact Mass: 257.975238; (21)MonoIsotopic Mass: 257.975238; (22)Topological Polar Surface Area: 69.3; (23)Heavy Atom Count: 14; (24)Complexity: 297.
Preparation of 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-1,3-dimethyl-: It can be obtained by 8-trifluoroacetoxymercuritheophylline. This reaction needs reagent Br2, aq. KBr, NaHCO3 at temperature of 80 °C. The reaction time is 30 min. The yield is 96%.
Uses of 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-1,3-dimethyl-: It can react with chloromethyl-thiirane to get 8-bromo-1,3-dimethyl-7-(thietanyl-3)xanthine. This reaction needs reagent KOH and solvent H2O at temperature of 60 °C. The reaction time is 3 hours. The yield is 44%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C2N(c1nc(Br)nc1C(=O)N2C)C
2. InChI:InChI=1/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
3. InChIKey:SKTFQHRVFFOHTQ-UHFFFAOYAW