CAS RN: 92988-09-5
(3-(Ethoxycarbonyl)-1H-pyrazol-5-yl)boronic acid
- Product code: SSC-206923
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 | Beijing | Inquiry |
92988-09-5 / (3-ethoxycarbonyl-1H-pyrazol-5-yl)boronic acid
Basic Information
CAS
92988-09-5
Multi CAS
Yes
Molecular Formula
BC6H9N2O4
Molecular Weight
183.960000
Exact Mass
184.065537
InChI
InChI=1S/C6H9BN2O4/c1-2-13-6(10)4-3-5(7(11)12)9-8-4/h3,11-12H,2H2,1H3,(H,8,9)
InChIKey
QHXTVTLYLGSDEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
44.37
TPSA
95.44
LogP / Solubility
WLOGP
-1.73
MLOGP
-1.53
XLogP3
-1.73
Consensus LogP
-1.66
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
0.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.22
Class (SILICOS-IT)
Highly 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)
-5.07
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
1.5
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