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CAS 221006-71-9 4-Bromo-2-methylphenylboronic acid molecular structure lightbox
CAS RN: 221006-71-9

4-Bromo-2-methylphenylboronic acid

  • Product code: SSC-106325
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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, 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 221006-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

221006-71-9 / (4-bromo-2-methylphenyl)boronic acid

Standard CAS: 221006-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221006-71-9
Multi CAS
No
Molecular Formula
C7H8BBrO2
Molecular Weight
214.850000
Exact Mass
213.980070
SMILES
B(C1=C(C=C(C=C1)Br)C)(O)O
InChI
InChI=1S/C7H8BBrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
BEQUDVVISBTSHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.7
TPSA
40.46

LogP / Solubility

WLOGP
0.44
MLOGP
0.39
XLogP3
0.44
Consensus LogP
0.42
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-3.72

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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