![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 RN: 874297-79-7
1-CYCLOPROPYL-3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREA
- Product code: SSC-197396
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 | Beijing | Inquiry |
874297-79-7 / 1-cyclopropyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
874297-79-7
Multi CAS
Yes
Molecular Formula
BC16H23N2O3
Molecular Weight
302.200000
Exact Mass
302.180173
InChI
InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-7-12(8-6-11)18-14(20)19-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H2,18,19,20)
InChIKey
TUHNHHNBHVOYFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
87.33
TPSA
59.59
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
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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