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CAS 1365565-86-1 2-(2-chlorobenzyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1365565-86-1

2-(2-chlorobenzyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

  • Product code: SSC-045575
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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: ≥95%
  • 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 1365565-86-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1365565-86-1 / 2-[(2-chlorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1365565-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1365565-86-1
Multi CAS
No
Molecular Formula
C13H18BClO2
Molecular Weight
252.550000
Exact Mass
252.108838
SMILES
B1(OC(C(O1)(C)C)(C)C)CC2=CC=CC=C2Cl
InChI
InChI=1S/C13H18BClO2/c1-12(2)13(3,4)17-14(16-12)9-10-7-5-6-8-11(10)15/h5-8H,9H2,1-4H3
InChIKey
AOSUIVQGWGQTIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.24
TPSA
18.46

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.51
Consensus LogP
3.37
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-1.77

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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