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CAS 548797-51-9 2-Chloro-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzonitrile molecular structure lightbox
CAS RN: 548797-51-9

2-Chloro-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

  • Product code: SSC-162693
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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 548797-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

548797-51-9 / 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Standard CAS: 548797-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
548797-51-9
Multi CAS
No
Molecular Formula
C13H15BCLNO2
Molecular Weight
263.530000
Exact Mass
263.088437
InChI
InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)11(15)7-10/h5-7H,1-4H3
InChIKey
ZOSROBSLLRBHDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.88
TPSA
42.25

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
2.51
Consensus LogP
2.41
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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