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CAS 1228631-10-4 tert-butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1228631-10-4

tert-butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate

  • Product code: SSC-026485
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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 1228631-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1228631-10-4 / tert-butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate

Standard CAS: 1228631-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228631-10-4
Multi CAS
No
Molecular Formula
C13H22F3NO3
Molecular Weight
297.310000
Exact Mass
297.155178
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CC(C(F)(F)F)O
InChI
InChI=1S/C13H22F3NO3/c1-12(2,3)20-11(19)17-6-4-9(5-7-17)8-10(18)13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKey
YLPPNASJYIAVQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.21
TPSA
49.77

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.7
Consensus LogP
2.75
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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