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CAS No.: | 109299-79-8 |
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Name: | 2,4-DI(TERT-BUTOXY)PYRIMIDIN-5-YLBORONIC ACID HYDRATE |
Molecular Structure: | |
Formula: | C12H21BN2O4 |
Molecular Weight: | 268.121 |
Synonyms: | Boronicacid, [2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]- (9CI);(2,4-Di-tert-butyloxypyrimidin-5-yl)boronic acid;[2,4-Di(tert-butoxy)pyrimidin-5-yl]boronic acid; |
EINECS: | 220-753-0 |
Density: | 1.134 g/cm3 |
Boiling Point: | 431.408 °C at 760 mmHg |
Flash Point: | 214.708 °C |
PSA: | 93.93000 |
LogP: | 0.44670 |
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This chemical is called Boronic acid, B-[2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, and its systematic name is (2,4-di-tert-butoxypyrimidin-5-yl)boronic acid. With the molecular formula of C12H21BN2O4, its molecular weight is 286.14. The CAS registry number of this chemical is 109299-79-8.
Other characteristics of the Boronic acid, B-[2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]- can be summarised as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 4.94; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 47.27; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 62.7 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 69.41 cm3; (15)Molar Volume: 236.4 cm3; (16)Polarizability: 27.51×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 214.7 °C; (20)Enthalpy of Vaporization: 72.42 kJ/mol; (21)Boiling Point: 431.4 °C at 760 mmHg; (22)Vapour Pressure: 3.29E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O(c1nc(OC(C)(C)C)c(cn1)B(O)O)C(C)(C)C
2.InChI: InChI=1/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3
3.InChIKey: SOJAZSRAXNFWRH-UHFFFAOYAB