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CAS 887399-47-5 4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid hydrochloride molecular structure lightbox
CAS RN: 887399-47-5

4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid hydrochloride

  • Product code: SSC-200276
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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: ＞97%
  • 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 887399-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

887399-47-5 / 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid;hydrochloride

Standard CAS: 887399-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887399-47-5
Multi CAS
No
Molecular Formula
C15H20CLF3N2O2
Molecular Weight
352.780000
Exact Mass
352.116540
InChI
InChI=1S/C15H19F3N2O2.ClH/c1-2-19-5-7-20(8-6-19)10-12-4-3-11(14(21)22)9-13(12)15(16,17)18;/h3-4,9H,2,5-8,10H2,1H3,(H,21,22);1H
InChIKey
QBQGEIMVQREGSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.04
TPSA
43.78

LogP / Solubility

WLOGP
2.96
MLOGP
2.63
XLogP3
2.96
Consensus LogP
2.85
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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