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CAS 852362-22-2 1-BENZYL-1H-PYRAZOLE-4-BORONIC ACID molecular structure lightbox
CAS RN: 852362-22-2

1-BENZYL-1H-PYRAZOLE-4-BORONIC ACID

  • Product code: SSC-193516
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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 852362-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

852362-22-2 / (1-benzylpyrazol-4-yl)boronic acid

Standard CAS: 852362-22-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
852362-22-2
Multi CAS
Yes
Molecular Formula
BC10H11N2O2
Molecular Weight
202.020000
Exact Mass
202.091358
InChI
InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChIKey
JXNAIAOHYPDQQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.6
TPSA
58.28

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.34
XLogP3
-0.39
Consensus LogP
-0.37
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
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)
-4.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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