![CAS 2227194-01-4 Boronic acid, B-[1-(1-ethoxyethyl)-1H-pyrazol-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227194-01-4.gif)
CAS RN: 2227194-01-4
Boronic acid, B-[1-(1-ethoxyethyl)-1H-pyrazol-4-yl]-
- Product code: SSC-107393
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 |
2227194-01-4 / [1-(1-ethoxyethyl)pyrazol-4-yl]boronic acid
Basic Information
CAS
2227194-01-4
Multi CAS
No
Molecular Formula
C7H13BN2O3
Molecular Weight
184.000000
Exact Mass
184.101922
SMILES
B(C1=CN(N=C1)C(C)OCC)(O)O
InChI
InChI=1S/C7H13BN2O3/c1-3-13-6(2)10-5-7(4-9-10)8(11)12/h4-6,11-12H,3H2,1-2H3
InChIKey
XQWOAHNBUJYQSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
48.39
TPSA
67.51
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.88
Consensus LogP
-0.85
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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