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CAS 210564-54-8 TERT-BUTYL 3-(2-BROMOETHYL)PIPERIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 210564-54-8

TERT-BUTYL 3-(2-BROMOETHYL)PIPERIDINE-1-CARBOXYLATE

  • Product code: SSC-100311
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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 210564-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

210564-54-8 / tert-butyl 3-(2-bromoethyl)piperidine-1-carboxylate

Standard CAS: 210564-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210564-54-8
Multi CAS
No
Molecular Formula
C12H22BrNO2
Molecular Weight
292.210000
Exact Mass
291.083390
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CCBr
InChI
InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9H2,1-3H3
InChIKey
SRWFLHHXMSGSSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.94
TPSA
29.54

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
3
Consensus LogP
3.15
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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