CAS RN: 2227297-73-4
1-cyclobutyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
- Product code: SSC-107518
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2227297-73-4 / 1-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
2227297-73-4
Multi CAS
No
Molecular Formula
C13H21BN2O2
Molecular Weight
248.130000
Exact Mass
248.169608
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2C3CCC3
InChI
InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-8-9-15-16(11)10-6-5-7-10/h8-10H,5-7H2,1-4H3
InChIKey
OJTMHQQLNFCWDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
70.83
TPSA
36.28
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.91
Consensus LogP
1.83
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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