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| CAS No.: | 944328-88-5 |
|---|---|
| Name: | QS11 |
| Molecular Structure: | |
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| Formula: | C36H33N5O2 |
| Molecular Weight: | 567.68 |
| Synonyms: | (2S)-2-[2-(Indan-5-yloxy)-9-(1,1'-biphenyl-4-yl)methyl)-9H-purin-6-ylamino]-3-phenyl-propan-1-ol;(betaS)-beta-[[9-([1,1'-Biphenyl]-4-ylmethyl)-2-[(2,3-dihydro-1H-inden-5-yl)oxy]-9H-purin-6-yl]amino]benzenepropanol;(2S)-2-{[9-(4-Biphenylylmethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)-9H-purin-6-yl]amino}-3-phenyl-1-propanol; |
| Density: | 1.276 g/cm3 |
| Boiling Point: | 852.187 °C at 760 mmHg |
| Flash Point: | 469.186 °C |
| Solubility: | Soluble to 100 mM in DMSO and to 100 mM in ethanol |
| PSA: | 85.09000 |
| LogP: | 6.91110 |
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Specification
The QS 11, with the CAS registry number 944328-88-5, is also known as (betaS)-beta-[[9-([1,1'-Biphenyl]-4-ylmethyl)-2-[(2,3-dihydro-1H-inden-5-yl)oxy]-9H-purin-6-yl]amino]benzenepropanol. This chemical's molecular formula is C36H33N5O2 and molecular weight is 567.68. What's more, its systematic name is (2S)-2-{[9-(4-Biphenylylmethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)-9H-purin-6-yl]amino}-3-phenyl-1-propanol.
Physical properties of QS 11 are: (1)ACD/LogP: 8.039; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.04; (4)ACD/LogD (pH 7.4): 8.04; (5)ACD/BCF (pH 5.5): 757928.40; (6)ACD/BCF (pH 7.4): 758056.60; (7)ACD/KOC (pH 5.5): 562582.80; (8)ACD/KOC (pH 7.4): 562677.90; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 85.09 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 169.035 cm3; (15)Molar Volume: 444.842 cm3; (16)Polarizability: 67.011×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.276 g/cm3; (19)Flash Point: 469.186 °C; (20)Enthalpy of Vaporization: 129.769 kJ/mol; (21)Boiling Point: 852.187 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)CC(CO)Nc2c3c(nc(n2)Oc4ccc5c(c4)CCC5)n(cn3)Cc6ccc(cc6)c7ccccc7
(2)Std. InChI: InChI=1S/C36H33N5O2/c42-23-31(20-25-8-3-1-4-9-25)38-34-33-35(40-36(39-34)43-32-19-18-28-12-7-13-30(28)21-32)41(24-37-33)22-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,21,24,31,42H,7,12-13,20,22-23H2,(H,38,39,40)/t31-/m0/s1
(3)Std. InChIKey: DOKZLKDGUQWMSX-HKBQPEDESA-N