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CAS 87842-52-2 2-(2-BROMOETHYL)-2 5 5-TRIMETHYL-1 3- molecular structure lightbox
CAS RN: 87842-52-2

2-(2-BROMOETHYL)-2 5 5-TRIMETHYL-1 3-

  • Product code: SSC-198182
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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: 1g
  • 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 87842-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

87842-52-2 / 2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane

Standard CAS: 87842-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87842-52-2
Multi CAS
No
Molecular Formula
C9H17BRO2
Molecular Weight
237.130000
Exact Mass
236.041190
InChI
InChI=1S/C9H17BrO2/c1-8(2)6-11-9(3,4-5-10)12-7-8/h4-7H2,1-3H3
InChIKey
HSWLDQSQVWEZIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.5
TPSA
18.46

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.35

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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