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CAS 930596-18-2 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)benzonitrile molecular structure lightbox
CAS RN: 930596-18-2

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)benzonitrile

  • Product code: SSC-207067
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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: 0.25g
  • 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 930596-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

930596-18-2 / 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile

Standard CAS: 930596-18-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
930596-18-2
Multi CAS
Yes
Molecular Formula
BC17H20N3O2
Molecular Weight
309.200000
Exact Mass
309.164857
InChI
InChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)15-10-20-21(12-15)11-14-8-6-5-7-13(14)9-19/h5-8,10,12H,11H2,1-4H3
InChIKey
RUIJEZRLFRXHQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
88.2
TPSA
60.07

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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