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CAS 914672-66-5 1-TERT-BUTYLOXYCARBONYLPYRAZOLE-3-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 914672-66-5

1-TERT-BUTYLOXYCARBONYLPYRAZOLE-3-BORONIC ACID PINACOL ESTER

  • Product code: SSC-204657
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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 914672-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

914672-66-5 / tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

Standard CAS: 914672-66-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914672-66-5
Multi CAS
No
Molecular Formula
BC14H23N2O4
Molecular Weight
294.160000
Exact Mass
294.175087
InChI
InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
InChIKey
AGQGGUKSXYRZFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
79.58
TPSA
62.58

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-3.12

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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