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CAS 546142-08-9 3-(4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)benzonitrile molecular structure lightbox
CAS RN: 546142-08-9

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

  • Product code: SSC-162359
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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: ≥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 546142-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

546142-08-9 / 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile

Standard CAS: 546142-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
546142-08-9
Multi CAS
No
Molecular Formula
BC16H18N3O2
Molecular Weight
295.100000
Exact Mass
295.149207
InChI
InChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-6-12(8-14)9-18/h5-8,10-11H,1-4H3
InChIKey
APMKAYJGHHCBBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
84
TPSA
60.07

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

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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