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CAS 958026-64-7 2-(2-Bromo-ethyl)-morpholine-4-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 958026-64-7

2-(2-Bromo-ethyl)-morpholine-4-carboxylic acid tert-butyl ester

  • Product code: SSC-211464
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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 958026-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

958026-64-7 / tert-butyl 2-(2-bromoethyl)morpholine-4-carboxylate

Standard CAS: 958026-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
958026-64-7
Multi CAS
No
Molecular Formula
BC11H20O3Rn
Molecular Weight
294.190000
Exact Mass
293.062660
InChI
InChI=1S/C11H20BrNO3/c1-11(2,3)16-10(14)13-6-7-15-9(8-13)4-5-12/h9H,4-8H2,1-3H3
InChIKey
GAQFXOIDFLTGPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.96
TPSA
38.77

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.81

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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