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CAS 191327-87-4 tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate molecular structure lightbox
CAS RN: 191327-87-4

tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate

  • Product code: SSC-089636
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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 191327-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

191327-87-4 / tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate

Standard CAS: 191327-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191327-87-4
Multi CAS
No
Molecular Formula
C17H25NO3
Molecular Weight
291.400000
Exact Mass
291.183444
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC=CC=C2)O
InChI
InChI=1S/C17H25NO3/c1-16(2,3)21-15(19)18-11-9-17(20,10-12-18)13-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1-3H3
InChIKey
MBEXZYLBYLZUGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.14
TPSA
49.77

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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