![CAS 2096994-88-4 Benzyl N-butyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096994-88-4.gif)
CAS RN: 2096994-88-4
Benzyl N-butyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2096994-88-4
- Purity/Analytical Methods: >99.0%
2096994-88-4 / benzyl N-butyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Basic Information
CAS
2096994-88-4
Multi CAS
No
Molecular Formula
C24H32BNO4
Molecular Weight
409.300000
Exact Mass
409.242439
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(CCCC)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C24H32BNO4/c1-6-7-17-26(22(27)28-18-19-11-9-8-10-12-19)21-15-13-20(14-16-21)25-29-23(2,3)24(4,5)30-25/h8-16H,6-7,17-18H2,1-5H3
InChIKey
QXCMGXYFLLOXEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
121.04
TPSA
48
LogP / Solubility
WLOGP
4.93
MLOGP
4.36
XLogP3
4.93
Consensus LogP
4.74
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble
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)
-1.72
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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![CAS 2096997-27-0 2-[4-(Benzyloxy)-1-naphthyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096997-27-0.png)