CAS RN: 957061-02-8
4-(1H-Pyrazol-1-ylsulfonyl)phenylboronic acid
- Product code: SSC-211294
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
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
957061-02-8 / (4-pyrazol-1-ylsulfonylphenyl)boronic acid
Basic Information
CAS
957061-02-8
Multi CAS
No
Molecular Formula
BC9H9N2O4S
Molecular Weight
252.060000
Exact Mass
252.037608
InChI
InChI=1S/C9H9BN2O4S/c13-10(14)8-2-4-9(5-3-8)17(15,16)12-7-1-6-11-12/h1-7,13-14H
InChIKey
JEIPACYLLOVWOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
61.08
TPSA
92.42
LogP / Solubility
WLOGP
-1.2
MLOGP
-1.05
XLogP3
-1.2
Consensus LogP
-1.15
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11
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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