![CAS 1191062-03-9 4-[2-(N-BOC-N-Methyl)aMinoethyl]phenylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1191062-03-9.gif)
CAS RN: 1191062-03-9
4-[2-(N-BOC-N-Methyl)aMinoethyl]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.20250514 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1191062-03-9
- Purity/Analytical Methods: >99.0%
1191062-03-9 / [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]boronic acid
4-[2-(N-BOC-N-Methyl)aminoethyl]phenylboronic acid | MFCD27578158 | [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]boronic acid
Basic Information
CAS
1191062-03-9
Multi CAS
No
Molecular Formula
C14H22BNO4
Molecular Weight
279.140000
Exact Mass
279.164188
SMILES
B(C1=CC=C(C=C1)CCN(C)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C14H22BNO4/c1-14(2,3)20-13(17)16(4)10-9-11-5-7-12(8-6-11)15(18)19/h5-8,18-19H,9-10H2,1-4H3
InChIKey
SHIGSPOXCDMZRV-UHFFFAOYSA-N
Synonyms
4-[2-(N-BOC-N-Methyl)aminoethyl]phenylboronic acid
MFCD27578158
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]boronic acid
(4-(2-((tert-butoxycarbonyl)(methyl)amino)ethyl)phenyl)boronic acid
[4-(2-{[(tert-butoxy)carbonyl](methyl)amino}ethyl)phenyl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.84
TPSA
70
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.78
Consensus LogP
0.75
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
5-methyl-6-morpholinopyridin-3-ylboronic acid
- CAS RN: 1191062-85-7
- Product Code: SSC-019592
-
-
Carbamic acid, N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-, 1,1-dimethylethyl ester
- CAS RN: 1191063-31-6
- Product Code: starshine_CAS1191063-31-6
- Purity/Analytical method: >99.0%
-
-
-
![CAS 1191063-31-6 Carbamic acid, N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1191063-31-6.gif)
