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CAS 868-72-4 Dimethyl2,2′-Dibromoadipate molecular structure lightbox
CAS RN: 868-72-4

Dimethyl2,2′-Dibromoadipate

  • Product code: SSC-196070
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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: 25g
  • 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 868-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

868-72-4 / dimethyl 2,5-dibromohexanedioate

Standard CAS: 868-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
868-72-4
Multi CAS
No
Molecular Formula
C8H12BR2O4
Molecular Weight
331.990000
Exact Mass
331.908180
InChI
InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3
InChIKey
HVICCJCVLLCDFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
58.7
TPSA
52.6

LogP / Solubility

WLOGP
1.64
MLOGP
1.46
XLogP3
2.4
Consensus LogP
1.83
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

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
2.5

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