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| CAS No.: | 102728-64-3 |
|---|---|
| Name: | 9-(2'-ACETOXYETHOXYMETHYL)-GUANINE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H13N5O4 |
| Molecular Weight: | 267.244 |
| Synonyms: | 9-(2-Acetoxyethoxymethyl)guanine;2-[(2-Amino-6-oxo-1, 6-dihydro-9H-purin-9-yl)methoxy]ethyl acetate; |
| EINECS: | 604-604-1 |
| Density: | 1.61 g/cm3 |
| Melting Point: | 242-244°C (dec.) |
| Boiling Point: | 565.4 °C at 760 mmHg |
| Flash Point: | 295.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 68 |
| Safety: | 36/37 |
| PSA: | 125.12000 |
| LogP: | -0.17980 |
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Specification
The 6H-Purin-6-one, 9-[[2-(acetyloxy)ethoxy]methyl]-2-amino-1, 9-dihydro-, with the CAS registry number 102728-64-3, is also known as 2-[(2-Amino-6-oxo-1, 6-dihydro-9H-purin-9-yl)methoxy]ethyl acetate. This chemical's molecular formula is C10H13N5O4 and molecular weight is 267.24. What's more, its systematic name is 2-[(2-Amino-6-oxo-3, 6-dihydro-9H-purin-9-yl)methoxy]ethyl acetate.
Physical properties about 6H-Purin-6-one, 9-[[2-(acetyloxy)ethoxy]methyl]-2-amino-1, 9-dihydro- are: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.98; (8)ACD/KOC (pH 7.4): 6.01; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 89.26 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 62.86 cm3; (15)Molar Volume: 165 cm3; (16)Polarizability: 24.92×10-24 cm3; (17)Surface Tension: 67.8 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 295.7 °C; (20)Enthalpy of Vaporization: 84.92 kJ/mol; (21)Boiling Point: 565.4 °C at 760 mmHg; (22)Vapour Pressure: 8.36E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCOCn1c2N\C(=N/C(=O)c2nc1)N)C
(2) InChI: InChI=1/C10H13N5O4/c1-6(16)19-3-2-18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h4H,2-3,5H2,1H3,(H3,11,13,14,17)
(3) InChIKey: DMHAXLGAKQREIL-UHFFFAOYAF