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133066-61-2

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Basic Information
CAS No.: 133066-61-2
Name: PACLITAXEL SIDE CHAIN NO 1
Article Data: 4
Molecular Structure:
Molecular Structure of 133066-61-2 (PACLITAXEL SIDE CHAIN NO 1)
Formula: C20H21NO4
Molecular Weight: 339.391
Synonyms: PACLITAXEL SIDE CHAIN NO 1;(3R,4S)-1-BENZOYL-3-[(TRIETHYLSILY)OXY]-4-PHENYL-2-AZETIDINONE;(3R,4S)-1-BENZOYL-3-(2-ETHOXYETHOXY)-4-PHENYL-2-AZETIDIONE
Density: 1.227g/cm3
Boiling Point: 464.832 °C at 760 mmHg
Flash Point: 234.922 °C
PSA: 55.84000
LogP: 3.11590
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Specification

The 2-Azetidinone,1-benzoyl-3-(1-ethoxyethoxy)-4-phenyl-, with CAS registry number 133066-61-2, has the systematic name of (3R,4S)-3-(1-ethoxyethoxy)-4-phenyl-1-(phenylcarbonyl)azetidin-2-one. Besides this, it is also called Paclitaxel side chain NO 1. And the chemical formula of this chemical is C20H21NO4.

Physical properties of 2-Azetidinone,1-benzoyl-3-(1-ethoxyethoxy)-4-phenyl-: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 37; (6)ACD/BCF (pH 7.4): 37; (7)ACD/KOC (pH 5.5): 464; (8)ACD/KOC (pH 7.4): 464; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 93.993 cm3; (15)Molar Volume: 276.686 cm3; (16)Polarizability: 37.262×10-24cm3; (17)Surface Tension: 51.097 dyne/cm; (18)Density: 1.227 g/cm3; (19)Flash Point: 234.922 °C; (20)Enthalpy of Vaporization: 72.632 kJ/mol; (21)Boiling Point: 464.832 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3N(C(=O)c1ccccc1)[C@@H](c2ccccc2)[C@H]3OC(OCC)C
(2)InChI: InChI=1/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1
(3)InChIKey: XSYLUBKWRZCOQP-CXRLMVSZBT
(4)Std. InChI: InChI=1S/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1
(5)Std. InChIKey: XSYLUBKWRZCOQP-CXRLMVSZSA-N