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CAS 321574-04-3 2-(4-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 321574-04-3

2-(4-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Product code: SSC-137692
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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: ＞97%
  • 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 321574-04-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

321574-04-3 / 2-(4-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 321574-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
321574-04-3
Multi CAS
No
Molecular Formula
C13H18BBRO2
Molecular Weight
297.000000
Exact Mass
296.058320
InChI
InChI=1S/C13H18BBrO2/c1-9-8-10(15)6-7-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKey
FKPSBWGILUHLDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
74.6
TPSA
18.46

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-2.36

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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