![CAS 2096997-05-4 1-(4-Methoxy-2-methylphenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096997-05-4.png)
CAS RN: 2096997-05-4
1-(4-Methoxy-2-methylphenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2096997-05-4
- Purity/Analytical Methods: >99.0%
2096997-05-4 / 1-(4-methoxy-2-methylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
2096997-05-4
Multi CAS
No
Molecular Formula
C21H27BN2O4
Molecular Weight
382.300000
Exact Mass
382.206388
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)NC3=C(C=C(C=C3)OC)C
InChI
InChI=1S/C21H27BN2O4/c1-14-12-17(26-6)10-11-18(14)24-19(25)23-16-9-7-8-15(13-16)22-27-20(2,3)21(4,5)28-22/h7-13H,1-6H3,(H2,23,24,25)
InChIKey
NKGHZLWEDRHUDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.53
TPSA
68.82
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
3.95
Consensus LogP
3.8
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25
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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