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CAS 5445-29-4 ETHYL 2-BROMOOCTANOATE molecular structure lightbox
CAS RN: 5445-29-4

ETHYL 2-BROMOOCTANOATE

  • Product code: SSC-162142
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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: ≥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 5445-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

5445-29-4 / ethyl 2-bromooctanoate

Standard CAS: 5445-29-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5445-29-4
Multi CAS
Yes
Molecular Formula
C10H19BRO2
Molecular Weight
251.160000
Exact Mass
250.056840
InChI
InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
InChIKey
JIQJOKSCSVMZAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
58.11
TPSA
26.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
4.2
Consensus LogP
3.46
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly 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)
-1.92

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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