![CAS 1638329-69-7 3-[(Isopropoxycarbonyl)amino]phenylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB25110506.gif)
CAS RN: 1638329-69-7
3-[(Isopropoxycarbonyl)amino]phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250605 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638329-69-7
- Purity/Analytical Methods: >99.0%
1638329-69-7 / [3-(propan-2-yloxycarbonylamino)phenyl]boronic acid
Basic Information
CAS
1638329-69-7
Multi CAS
No
Molecular Formula
C10H14BNO4
Molecular Weight
223.040000
Exact Mass
223.101588
SMILES
B(C1=CC(=CC=C1)NC(=O)OC(C)C)(O)O
InChI
InChI=1S/C10H14BNO4/c1-7(2)16-10(13)12-9-5-3-4-8(6-9)11(14)15/h3-7,14-15H,1-2H3,(H,12,13)
InChIKey
BYJOHPRULZBYSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
61.51
TPSA
78.79
LogP / Solubility
WLOGP
0.32
MLOGP
0.29
XLogP3
0.32
Consensus LogP
0.31
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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