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CAS 20469-89-0 2-Bromoisobutyrylchloride molecular structure lightbox
CAS RN: 20469-89-0

2-Bromoisobutyrylchloride

  • Product code: SSC-096356
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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 20469-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

20469-89-0 / 2-bromo-2-methylpropanoyl chloride

Standard CAS: 20469-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20469-89-0
Multi CAS
No
Molecular Formula
C4H6BrClO
Molecular Weight
185.450000
Exact Mass
183.929060
SMILES
CC(C)(C(=O)Cl)Br
InChI
InChI=1S/C4H6BrClO/c1-4(2,5)3(6)7/h1-2H3
InChIKey
VUNWOWKGBXOBGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
33.87
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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