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CAS 22089-54-9 1-BROMO-3-CHLORO-2,2-DIMETHOXYPROPANE molecular structure lightbox
CAS RN: 22089-54-9

1-BROMO-3-CHLORO-2,2-DIMETHOXYPROPANE

  • Product code: SSC-106264
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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 22089-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22089-54-9 / 1-bromo-3-chloro-2,2-dimethoxypropane

Standard CAS: 22089-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22089-54-9
Multi CAS
No
Molecular Formula
C5H10BrClO2
Molecular Weight
217.490000
Exact Mass
215.955270
SMILES
COC(CCl)(CBr)OC
InChI
InChI=1S/C5H10BrClO2/c1-8-5(3-6,4-7)9-2/h3-4H2,1-2H3
InChIKey
FWGJNRCQZRSHGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
41.26
TPSA
18.46

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.3
Consensus LogP
1.44
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.9

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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