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171228-49-2

Basic Information
CAS No.: 171228-49-2
Name: Posaconazole
Article Data: 27
Cas Database
Molecular Structure:
Molecular Structure of 171228-49-2 (Posaconazole)
Formula: C37H42F2N8O4
Molecular Weight: 700.788
Synonyms: HYDROXYPROPYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE;Noxafil;Pos;Posaconazole;Posaconazole for research;Posconazole;Pcz;
EINECS: 200-659-6
Density: 1.36 g/cm3
Melting Point: 170-172 °C
Boiling Point: 850.7 °C at 760 mmHg
Flash Point: 468.3 °C
Appearance: White solid
Hazard Symbols: F,T
Risk Codes: 11-23/24/25-39/23/24/25
Safety: 7-16-36/37-45
PSA: 115.70000
LogP: 4.70320
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    Name:Posaconazole CAS NO: 171228-49-2 Molecular formula:C37H42F2N8O4 Molecular weight:700.7774 Product Quality 12 years of chemical raw materials Mature operation of the industry System stability Data storage Security without vulnerability

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    Posaconazole

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  • Posaconazole CAS:171228-49-2

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    Posaconazole CAS:171228-49-2

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  • High quality CAS 171228-49-2 Posaconazole with best price

  • Casno:

    171228-49-2

    High quality CAS 171228-49-2 Posaconazole with best price

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Specification

The Posaconazole is an organic compound with the formula C37H42F2N8O4. The IUPAC name of this chemical is 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one. With the CAS registry number 171228-49-2, it is also named as [3R-[3a(1S*,2S*),5a]]-4-[4-[4-[4-[[5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-3H-1,2,4-tri. The product's categories are Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is a white solid, which is used to treat invasive infections by candida species, mucor, and aspergillus species in severely immunocompromised patients. There is also limited clinical evidence for its utility in treatment of invasive disease caused by fusarium species (fusariosis).

Physical properties about Posaconazole are: (1)ACD/LogP: 4.671; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 104.35; (6)ACD/BCF (pH 7.4): 1666.35; (7)ACD/KOC (pH 5.5): 413.54; (8)ACD/KOC (pH 7.4): 6603.96; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.657; (13)Molar Refractivity: 188.559 cm3; (14)Molar Volume: 512.024 cm3; (15)Polarizability: 74.751 10-24cm3; (16)Surface Tension: 52.6349983215332 dyne/cm; (17)Density: 1.369 g/cm3; (18)Flash Point: 468.262 °C; (19)Enthalpy of Vaporization: 129.538 kJ/mol; (20)Boiling Point: 850.659 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1;
(2)InChIKey=RAGOYPUPXAKGKH-AGDNISCASA-N;
(3)Smilesc1c(n2c(n([C@@H](CC)[C@@H](O)C)nc2)=O)ccc(N2CCN(c3ccc(OC[C@@H]4C[C@](OC4)(Cn4cncn4)c4c(cc(cc4)F)F)cc3)CC2)c1;