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CAS 54221-37-3 Diethyl meso-2,5-dibromoadipate molecular structure lightbox
CAS RN: 54221-37-3

Diethyl meso-2,5-dibromoadipate

  • Product code: SSC-161832
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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: 100g
  • 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 54221-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

54221-37-3 / diethyl 2,5-dibromohexanedioate

Standard CAS: 54221-37-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54221-37-3
Multi CAS
Yes
Molecular Formula
C10H16BR2O4
Molecular Weight
360.040000
Exact Mass
359.939480
InChI
InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKey
UBCNJHBDCUBIPB-OCAPTIKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
67.93
TPSA
52.6

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
3.1
Consensus LogP
2.56
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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