![CAS 874290-98-9 4-[(BENZYLCARBAMOYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 98%4-(3-BENZYLUREIDO)BENZENEBORONIC ACID, PINACOL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874290-98-9.gif)
CAS RN: 874290-98-9
4-[(BENZYLCARBAMOYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 98%4-(3-BENZYLUREIDO)BENZENEBORONIC ACID, PINACOL ESTER
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS874290-98-9
- Purity/Analytical Methods: >99.0%
874290-98-9 / 1-benzyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
874290-98-9
Multi CAS
Yes
Molecular Formula
BC20H25N2O3
Molecular Weight
352.200000
Exact Mass
352.195823
InChI
InChI=1S/C20H25BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)23-18(24)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,22,23,24)
InChIKey
CEICAHXVTFTLSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
104.46
TPSA
59.59
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-2.52
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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