CAS RN: 877399-35-4
TERT-BUTYL 3-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOL-1-YL)AZETIDINE-1-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-198012
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 2 In Stock | Beijing | Inquiry |
| 10g | >97% | 2 In Stock | Beijing | Inquiry |
877399-35-4 / tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
Basic Information
CAS
877399-35-4
Multi CAS
No
Molecular Formula
BC17H28N3O4
Molecular Weight
349.200000
Exact Mass
349.217287
InChI
InChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-13(11-20)21-9-12(8-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,13H,10-11H2,1-7H3
InChIKey
JGJAAWHJOWNRBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
94.79
TPSA
65.82
LogP / Solubility
WLOGP
1.97
MLOGP
1.76
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
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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