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CAS 20599-01-3 2,2-bis(bromomethyl)-1,3-dioxolane molecular structure lightbox
CAS RN: 20599-01-3

2,2-bis(bromomethyl)-1,3-dioxolane

  • Product code: SSC-097003
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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 20599-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

20599-01-3 / 2,2-bis(bromomethyl)-1,3-dioxolane

Standard CAS: 20599-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20599-01-3
Multi CAS
No
Molecular Formula
C5H8Br2O2
Molecular Weight
259.920000
Exact Mass
259.887060
SMILES
C1COC(O1)(CBr)CBr
InChI
InChI=1S/C5H8Br2O2/c6-3-5(4-7)8-1-2-9-5/h1-4H2
InChIKey
MOPJSMIEGALASX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.22
TPSA
18.46

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-3.23

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
1.5

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