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CAS 850567-54-3 1-(4-CHLOROPHENYL)VINYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 850567-54-3

1-(4-CHLOROPHENYL)VINYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-192991
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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 850567-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

850567-54-3 / 2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 850567-54-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-54-3
Multi CAS
Yes
Molecular Formula
C14H18BCLO2
Molecular Weight
264.560000
Exact Mass
264.108838
InChI
InChI=1S/C14H18BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
InChIKey
JGSGBFKOANEXOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
76.57
TPSA
18.46

LogP / Solubility

WLOGP
3.98
MLOGP
3.51
XLogP3
3.98
Consensus LogP
3.82
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

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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