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CAS 170729-80-3 Aprepitant molecular structure lightbox
CAS RN: 170729-80-3

Aprepitant

Product Availability

Choose a grade to view its available package options.

17 package records17 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260101 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20251205 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20251023 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20260223 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250813 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250218 50mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260524 5g In stock Shanghai Inquiry
Batchno.20250812 5mg In stock Shanghai, Wuhan Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250120 100mg In stock Inquiry
Batchno.20250921 1g In stock Inquiry
Batchno.20260406 250mg In stock Inquiry
Batchno.20250813 25g In stock Inquiry
Batchno.20260210 25mg In stock Inquiry
Batchno.20250209 500mg In stock Inquiry
Batchno.20250122 5g In stock Inquiry
Batchno.20250415 5mg In stock Inquiry
  • Product code: SSC-075171
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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: 1g
  • 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 170729-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

170729-80-3 / 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

Standard CAS: 170729-80-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
170729-80-3
Multi CAS
No
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.400000
Exact Mass
534.150188
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey
ATALOFNDEOCMKK-OITMNORJSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
114.45
TPSA
83.24

LogP / Solubility

WLOGP
4.95
MLOGP
4.4
XLogP3
4.2
Consensus LogP
4.52
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (13.6%): Suspected of causing cancer [Warning Carcinogenicity] H373 (84.1%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H410 (84.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264+P265, P273, P280, P305+P351+P338, P318, P319, P337+P317, P391, P405, and P501

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