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  • 2-Azetidinone,1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-,(3R,4S)
Name:2-Azetidinone,1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-,(3R,4S)
CAS No:163222-32-0

PRODUCT DESCRIPTION

【Name】
2-Azetidinone,1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-,(3R,4S)-
【CAS Registry number】
163222-32-0
【Synonyms】
2-Azetidinone,1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-,[3R-[3a(S*),4b]]-
(3R,4S)-4-[(4-Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-azetidinone
1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-benzyloxyphenyl)azetidin-2-one
【Molecular Formula】
C31H27F2NO3 (Products with the same molecular formula)
【Molecular Weight】
499.55
【Inchi】
InChI=1/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28-,29+,30-/m1/s1

Chemical and Physical Properties

【Appearance】
Off-white solid
【Density】
1.27g/cm3
【Boiling Point】
706.462 °C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.617
【Flash Point】
706.462 °C at 760 mmHg

Safety and Handling

【Specification】

The (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-2-azetidinone, with the CAS registry number 163222-32-0, has the systematic name of (3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one. It belongs to the following product categories: (intermediate of ezetimibe); Ezetimibe intermediates. And the molecular formula of the chemical is C31H27F2NO3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.99; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 9945; (6)ACD/BCF (pH 7.4): 9945; (7)ACD/KOC (pH 5.5): 25298; (8)ACD/KOC (pH 7.4): 25298; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 49.77??2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 137.559 cm3; (15)Molar Volume: 393.064 cm3; (16)Polarizability: 54.533×10-24cm3; (17)Surface Tension: 51.27 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 381.055 °C; (20)Enthalpy of Vaporization: 108.517 kJ/mol; (21)Boiling Point: 706.462 °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: Fc1ccc(cc1)[C@@H](O)CC[C@H]5C(=O)N(c2ccc(F)cc2)[C@@H]5c4ccc(OCc3ccccc3)cc4
(2)InChI: InChI=1/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28-,29+,30-/m1/s1
(3)InChIKey: KEYVFYMGVLFXQK-DYIKCSJPBL

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