![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 RN: 874297-80-0
1-CYCLOPENTYL-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.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS874297-80-0
- Purity/Analytical Methods: >99.0%
874297-80-0 / 1-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
874297-80-0
Multi CAS
No
Molecular Formula
BC18H27N2O3
Molecular Weight
330.200000
Exact Mass
330.211473
InChI
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)13-9-11-15(12-10-13)21-16(22)20-14-7-5-6-8-14/h9-12,14H,5-8H2,1-4H3,(H2,20,21,22)
InChIKey
XIRYAWDMLJRGHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
96.57
TPSA
59.59
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.57
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 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)
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