CAS RN: 2096332-60-2
4-(N-Cbz-N-Propylamino)phenylboronic acid, pinacol ester
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- Product code: starshine_CAS2096332-60-2
- Purity/Analytical Methods: >99.0%
2096332-60-2 / benzyl N-propyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Basic Information
CAS
2096332-60-2
Multi CAS
No
Molecular Formula
C23H30BNO4
Molecular Weight
395.300000
Exact Mass
395.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(CCC)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H30BNO4/c1-6-16-25(21(26)27-17-18-10-8-7-9-11-18)20-14-12-19(13-15-20)24-28-22(2,3)23(4,5)29-24/h7-15H,6,16-17H2,1-5H3
InChIKey
WCPWANRWANWZPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
116.42
TPSA
48
LogP / Solubility
WLOGP
4.54
MLOGP
4.02
XLogP3
4.54
Consensus LogP
4.37
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
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)
-1.91
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 2096333-96-7 2-[2-(Bromomethyl)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096333-96-7.png)