CAS RN: 2095779-29-4
(1-(2-CYANOPROPAN-2-YL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER
- Product code: SSC-099388
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 |
2095779-29-4 / 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
Basic Information
CAS
2095779-29-4
Multi CAS
No
Molecular Formula
C13H20BN3O2
Molecular Weight
261.130000
Exact Mass
261.164857
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(C)(C)C#N
InChI
InChI=1S/C13H20BN3O2/c1-11(2,9-15)17-8-10(7-16-17)14-18-12(3,4)13(5,6)19-14/h7-8H,1-6H3
InChIKey
XOTRSRMFBGJSFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.88
TPSA
60.07
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
1.44
Consensus LogP
1.39
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
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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