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CAS 827614-66-4 1-ISOBUTYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 827614-66-4

1-ISOBUTYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE

  • Product code: SSC-190819
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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 827614-66-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

827614-66-4 / 1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 827614-66-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
827614-66-4
Multi CAS
Yes
Molecular Formula
BC13H23N2O2
Molecular Weight
250.150000
Exact Mass
250.185258
InChI
InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3
InChIKey
YMEBZRNYQBODKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.78
TPSA
36.28

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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