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CAS 171228-49-2 Posaconazole molecular structure lightbox
CAS RN: 171228-49-2

Posaconazole

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260502 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260209 10mg / 100mg / 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Guangdong, Shandong, Chongqing 8-10 business days Inquiry
  • Product code: SSC-075431
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 171228-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

171228-49-2 / 4-[4-[4-[4-[[(3R,5R)-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

Standard CAS: 171228-49-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
171228-49-2
Multi CAS
No
Molecular Formula
C37H42F2N8O4
Molecular Weight
700.800000
Exact Mass
700.329708
SMILES
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
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
InChIKey
RAGOYPUPXAKGKH-XAKZXMRKSA-N

Physical Properties

Melting Point
170-172 °C
Appearance
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
28
Fraction Csp3
0.41
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
1
Molar refractivity
187.31
TPSA
115.7

LogP / Solubility

WLOGP
4.57
MLOGP
4.08
XLogP3
4.6
Consensus LogP
4.42
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H319 (74%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (22%): Suspected of causing cancer [Warning Carcinogenicity] H361 (96%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H372 (92%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400 (94%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P264, P264+P265, P270, P273, P280, P305+P351+P338, P318, P319, P337+P317, P391, P405, and P501 P203, P280, P318, P405, and P501

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