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CAS 870-78-0 diethyl 2,4-dibromopentanedioate molecular structure lightbox
CAS RN: 870-78-0

diethyl 2,4-dibromopentanedioate

  • Product code: SSC-196433
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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, 100g, 500g, 1000g
  • 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 870-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry
100g >95% 0 Out of Stock Beijing Inquiry
500g >95% 0 Out of Stock Beijing Inquiry
1000g >95% 0 Out of Stock Beijing Inquiry

870-78-0 / diethyl 2,4-dibromopentanedioate

Standard CAS: 870-78-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
870-78-0
Multi CAS
No
Molecular Formula
C9H14BR2O4
Molecular Weight
346.010000
Exact Mass
345.923830
InChI
InChI=1S/C9H14Br2O4/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h6-7H,3-5H2,1-2H3
InChIKey
DUSLEJGELFKEAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
63.31
TPSA
52.6

LogP / Solubility

WLOGP
2.03
MLOGP
1.8
XLogP3
2.7
Consensus LogP
2.18
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-3.39

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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