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CAS 26918-14-9 ETHYL-4-BROMO-3-METHYLBUT-2-ENOATE molecular structure lightbox
CAS RN: 26918-14-9

ETHYL-4-BROMO-3-METHYLBUT-2-ENOATE

  • Product code: SSC-125343
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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: 5g
  • 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 26918-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

26918-14-9 / ethyl (E)-4-bromo-3-methylbut-2-enoate

Standard CAS: 26918-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26918-14-9
Multi CAS
No
Molecular Formula
C7H11BrO2
Molecular Weight
207.060000
Exact Mass
205.994240
SMILES
CCOC(=O)/C=C(\C)/CBr
InChI
InChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h4H,3,5H2,1-2H3/b6-4+
InChIKey
JIPWHZOYUGYXFA-GQCTYLIASA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
44.18
TPSA
26.3

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.64

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
1.5

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