CAS RN: 874291-03-9
1-ISOBUTYL-3-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)UREA
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-197394
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
874291-03-9 / 1-(2-methylpropyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
874291-03-9
Multi CAS
Yes
Molecular Formula
BC17H27N2O3
Molecular Weight
318.200000
Exact Mass
318.211473
InChI
InChI=1S/C17H27BN2O3/c1-12(2)11-19-15(21)20-14-9-7-13(8-10-14)18-22-16(3,4)17(5,6)23-18/h7-10,12H,11H2,1-6H3,(H2,19,20,21)
InChIKey
CSTLSBXZBKRPIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.02
TPSA
59.59
LogP / Solubility
WLOGP
2.76
MLOGP
2.45
XLogP3
2.76
Consensus LogP
2.66
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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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![CAS 874297-79-7 1-CYCLOPROPYL-3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREA molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874297-79-7.gif)
![CAS 874297-80-0 1-CYCLOPENTYL-3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREA molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874297-80-0.gif)
![CAS 874302-01-9 1-(3-Chlorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874302-01-9.gif)
![CAS 874302-03-1 1-(3-Fluorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874302-03-1.gif)