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CAS 886779-77-7 tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 886779-77-7

tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate

  • Product code: SSC-200156
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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: 0.25g, 1g, 5g
  • 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 886779-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

886779-77-7 / tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate

Standard CAS: 886779-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886779-77-7
Multi CAS
No
Molecular Formula
C10F3H17N2O2
Molecular Weight
254.250000
Exact Mass
254.124212
InChI
InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-6-7(15)10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKey
ODGMABGNQLJFIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.65
TPSA
41.57

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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