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CAS 777063-41-9 1-(3-METHYLBUTYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 777063-41-9

1-(3-METHYLBUTYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER

  • Product code: SSC-187234
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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: ＞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 777063-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

777063-41-9 / 1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 777063-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
777063-41-9
Multi CAS
Yes
Molecular Formula
BC14H25N2O2
Molecular Weight
264.170000
Exact Mass
264.200908
InChI
InChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3
InChIKey
YFNOUGJZNHTYAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.4
TPSA
36.28

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.75

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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