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CAS 1227040-87-0 [4-(1,2,2-triphenylethenyl)phenyl]boronic acid molecular structure lightbox
CAS RN: 1227040-87-0

[4-(1,2,2-triphenylethenyl)phenyl]boronic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250507 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Chongqing, Shandong Inquiry
  • Product code: SSC-025837
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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 1227040-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1227040-87-0 / [4-(1,2,2-triphenylethenyl)phenyl]boronic acid

Standard CAS: 1227040-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227040-87-0
Multi CAS
No
Molecular Formula
C26H21BO2
Molecular Weight
376.300000
Exact Mass
376.163460
SMILES
B(C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)(O)O
InChI
InChI=1S/C26H21BO2/c28-27(29)24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,28-29H
InChIKey
XSIVQWOJIOHPIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
120.61
TPSA
40.46

LogP / Solubility

WLOGP
4.37
MLOGP
3.87
XLogP3
4.37
Consensus LogP
4.2
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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