CAS RN: 1669414-61-2
Pinacol 4-(2-methoxyphenyl urea) phenylboronic acid pinacol ester
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.20260610 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP905625
1669414-61-2 / 1-(2-methoxyphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
1669414-61-2
Multi CAS
No
Molecular Formula
C20H25BN2O4
Molecular Weight
368.200000
Exact Mass
368.190737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)NC3=CC=CC=C3OC
InChI
InChI=1S/C20H25BN2O4/c1-19(2)20(3,4)27-21(26-19)14-10-12-15(13-11-14)22-18(24)23-16-8-6-7-9-17(16)25-5/h6-13H,1-5H3,(H2,22,23,24)
InChIKey
TXTKPXSTSCAMJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
107.79
TPSA
68.82
LogP / Solubility
WLOGP
3.64
MLOGP
3.22
XLogP3
3.64
Consensus LogP
3.5
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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