CAS RN: 1217501-45-5
1-(2,6-Dichlorophenyl)-1H-pyrazol-4-ylboronic acid
- Product code: SSC-024427
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: ＞95%
- 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 |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1217501-45-5 / [1-(2,6-dichlorophenyl)pyrazol-4-yl]boronic acid
Basic Information
CAS
1217501-45-5
Multi CAS
No
Molecular Formula
C9H7BCl2N2O2
Molecular Weight
256.880000
Exact Mass
255.997763
SMILES
B(C1=CN(N=C1)C2=C(C=CC=C2Cl)Cl)(O)O
InChI
InChI=1S/C9H7BCl2N2O2/c11-7-2-1-3-8(12)9(7)14-5-6(4-13-14)10(15)16/h1-5,15-16H
InChIKey
AINBYBFLMMGXBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.41
TPSA
58.28
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.68
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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