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CAS 72316-17-7 TRANS-2-(4-METHYLPHENYL)VINYLBORONIC AC& molecular structure lightbox
CAS RN: 72316-17-7

TRANS-2-(4-METHYLPHENYL)VINYLBORONIC AC&

  • Product code: SSC-181848
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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: ＞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 72316-17-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

72316-17-7 / 2-(4-methylphenyl)ethenylboronic acid

Standard CAS: 72316-17-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72316-17-7
Multi CAS
Yes
Molecular Formula
BC9H11O2
Molecular Weight
162.000000
Exact Mass
162.085210
InChI
InChI=1S/C9H11BO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7,11-12H,1H3
InChIKey
JJOBVKVXRDHVRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.4
TPSA
40.46

LogP / Solubility

WLOGP
1.02
MLOGP
0.89
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.98

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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