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CAS 869-09-0 869-09-0 molecular structure lightbox
CAS RN: 869-09-0

869-09-0

  • Product code: SSC-196215
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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 869-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry

869-09-0 / dimethyl 2,4-dibromopentanedioate

Standard CAS: 869-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
869-09-0
Multi CAS
No
Molecular Formula
C7H10BR2O4
Molecular Weight
317.960000
Exact Mass
317.892530
InChI
InChI=1S/C7H10Br2O4/c1-12-6(10)4(8)3-5(9)7(11)13-2/h4-5H,3H2,1-2H3
InChIKey
ZBBXTTCCOXKVJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
54.08
TPSA
52.6

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
2
Consensus LogP
1.45
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-3.77

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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