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| CAS No.: | 2309-49-1 |
|---|---|
| Name: | 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl- |
| Molecular Structure: | |
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| Formula: | C9H12N4O3 |
| Molecular Weight: | 224.22 |
| Synonyms: | Uric acid,1,3,7,9-tetramethyl- (6CI,7CI,8CI);1,3,7,9-Tetramethyluric acid;Ba 2750;NSC8809;Temorine;Tetramethyluric acid;Theacrine; |
| EINECS: | 218-994-1 |
| Density: | 1.488 g/cm3 |
| Melting Point: | 226℃ |
| Boiling Point: | 295.033 °C at 760 mmHg |
| Flash Point: | 121.575 °C |
| Solubility: | 33mg/L(room temperature) |
| Appearance: | |
| Hazard Symbols: | |
| Risk Codes: | |
| Safety: | |
| Transport Information: | |
| PSA: | 70.93000 |
| LogP: | -1.72560 |
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The Temurin, with the CAS registry number 2309-49-1, is also known as 1,3,7,9-Tetramethyluric acid. Its EINECS number is 218-994-1. This chemical's molecular formula is C9H12N4O3 and molecular weight is 224.22. What's more, its systematic name is 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione. This chemical is an purine alkaloid found in Cupuaçu (Theobroma grandiflorum) and in Camellia kucha (Camellia assamica var. kucha). It shows anti-inflammatory and analgesic activities. It is structurally similar to caffeine and uric acid.
Physical properties of Temurin are: (1)ACD/LogP: -1.218; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.22; (4)ACD/LogD (pH 7.4): -1.22; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.18; (8)ACD/KOC (pH 7.4): 5.18; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.17 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 54.954 cm3; (15)Molar Volume: 150.636 cm3; (16)Polarizability: 21.786×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.488 g/cm3; (19)Flash Point: 121.575 °C; (20)Enthalpy of Vaporization: 53.471 kJ/mol; (21)Boiling Point: 295.033 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2C=1N(C(=O)N(C=1N(C(=O)N2C)C)C)C
(2)Std. InChI: InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
(3)Std. InChIKey: QGDOQULISIQFHQ-UHFFFAOYSA-N
