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| CAS No.: | 171228-49-2 |
|---|---|
| Name: | Posaconazole |
| Molecular Structure: | |
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| 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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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;