CAS RN: 2246602-45-7
3,5-dimethyl-1-(tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
- Product code: SSC-109741
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 | Hong Kong | Inquiry |
2246602-45-7 / 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
2246602-45-7
Multi CAS
No
Molecular Formula
C16H27BN2O3
Molecular Weight
306.200000
Exact Mass
306.211473
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)C3CCOCC3)C
InChI
InChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-7-9-20-10-8-13/h13H,7-10H2,1-6H3
InChIKey
STYSUGRCCRUROI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.51
TPSA
45.51
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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