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CAS 222840-95-1 3-Allyloxyphenylboronic acid molecular structure lightbox
CAS RN: 222840-95-1

3-Allyloxyphenylboronic acid

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 1g Out of stock Inquiry
Batchno.20260210 250mg In stock Shanghai, Wuhan Inquiry
Batchno.20260129 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20260623 5g Out of stock Inquiry
  • Product code: SSC-108016
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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 222840-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

222840-95-1 / (3-prop-2-enoxyphenyl)boronic acid

Standard CAS: 222840-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222840-95-1
Multi CAS
No
Molecular Formula
C9H11BO3
Molecular Weight
177.990000
Exact Mass
178.080124
SMILES
B(C1=CC(=CC=C1)OCC=C)(O)O
InChI
InChI=1S/C9H11BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7,11-12H,1,6H2
InChIKey
YUJCSDZSQSVVBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.96
TPSA
49.69

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.06
XLogP3
-0.07
Consensus LogP
-0.07
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.24
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)
-3.85

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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