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CAS 5980-97-2 2,4,6-Trimethylphenylboronic Acid molecular structure lightbox
CAS RN: 5980-97-2

2,4,6-Trimethylphenylboronic Acid

  • Product code: SSC-168370
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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, 10g, 25g
  • 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 5980-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

5980-97-2 / (2,4,6-trimethylphenyl)boronic acid

Standard CAS: 5980-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5980-97-2
Multi CAS
Yes
Molecular Formula
BC9H13O2
Molecular Weight
164.010000
Exact Mass
164.100860
InChI
InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
InChIKey
BZXQRXJJJUZZAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.48
TPSA
40.46

LogP / Solubility

WLOGP
0.29
MLOGP
0.25
XLogP3
0.29
Consensus LogP
0.28
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.51

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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