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CAS 847818-71-7 1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 847818-71-7

1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

  • Product code: SSC-192392
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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, 1g, 5g, 10g
  • 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 847818-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry

847818-71-7 / 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 847818-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
847818-71-7
Multi CAS
No
Molecular Formula
BC12H21N2O3
Molecular Weight
252.120000
Exact Mass
252.164523
InChI
InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h8-9H,6-7H2,1-5H3
InChIKey
NZMICYAXDXTDJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.82
TPSA
45.51

LogP / Solubility

WLOGP
0.83
MLOGP
0.74
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-3.67

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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