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94944-10-2

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Basic Information
CAS No.: 94944-10-2
Name: (3R,4R)-4-Benzoyloxy-3-(1-tert-butyldimethlsilyloxy]ethyl)azetidin-2-one
Article Data: 4
Molecular Structure:
Molecular Structure of 94944-10-2 ((3R,4R)-4-Benzoyloxy-3-(1-tert-butyldimethlsilyloxy]ethyl)azetidin-2-one)
Formula: C18H27NO4Si
Molecular Weight: 349.502
Synonyms: 2-Azetidinone,4-(benzoyloxy)-3-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-, [3R-[3a(R*),4b]]- (9CI);
PSA: 64.63000
LogP: 3.65460
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Specification

The (3R,4R)-4-Benzoyloxy-3-(1-tert-butyldimethlsilyloxy]ethyl)azetidin-2-one, with the CAS registry number 94944-10-2, is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C18H27NO4Si.

The characteristics of (3R,4R)-4-Benzoyloxy-3-(1-tert-butyldimethlsilyloxy]ethyl)azetidin-2-one are as followings: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 258; (6)ACD/BCF (pH 7.4): 258; (7)ACD/KOC (pH 5.5): 1851; (8)ACD/KOC (pH 7.4): 1851; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 64.63 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 96.335 cm3; (15)Molar Volume: 319.491 cm3; (16)Polarizability: 38.19×10-24cm3; (17)Surface Tension: 36.343 dyne/cm; (18)Density: 1.094 g/cm3; (19)Flash Point: 223.634 °C; (20)Enthalpy of Vaporization: 70.428 kJ/mol; (21)Boiling Point: 446.167 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@H]1NC(=O)[C@@H]1[C@H](O[Si](C(C)(C)C)(C)C)C)c2ccccc2
(2)InChI: InChI=1/C18H27NO4Si/c1-12(23-24(5,6)18(2,3)4)14-15(20)19-16(14)22-17(21)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3,(H,19,20)/t12-,14+,16-/m1/s1
(3)InChIKey: YNVUWGMRTJMVRR-IVMMDQJWBZ