CAS RN: 1704096-66-1
(4-(1-((tert-butoxycarbonyl)(4-Methoxybenzyl)aMino)ethyl)phenyl)boronic 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.20260401 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704096-66-1
- Purity/Analytical Methods: >99.0%
1704096-66-1 / [4-[1-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]boronic acid
Basic Information
CAS
1704096-66-1
Multi CAS
No
Molecular Formula
C21H28BNO5
Molecular Weight
385.300000
Exact Mass
385.206053
SMILES
B(C1=CC=C(C=C1)C(C)N(CC2=CC=C(C=C2)OC)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C21H28BNO5/c1-15(17-8-10-18(11-9-17)22(25)26)23(20(24)28-21(2,3)4)14-16-6-12-19(27-5)13-7-16/h6-13,15,25-26H,14H2,1-5H3
InChIKey
QFXAUDGPIUILAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.45
TPSA
79.23
LogP / Solubility
WLOGP
2.87
MLOGP
2.55
XLogP3
2.87
Consensus LogP
2.76
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-3.03
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
3
Customers Also Viewed
-
(4-(1-(4-hydroxypiperidin-1-yl)ethyl)phenyl)boronic acid
- CAS RN: 1704096-84-3
- Product Code: starshine_CAS1704096-84-3
- Purity/Analytical method: >99.0%
-
(3-chloro-4-(3-(cyclopropylaMino)propoxy)phenyl)boronic acid
- CAS RN: 1704096-89-8
- Product Code: starshine_CAS1704096-89-8
- Purity/Analytical method: >99.0%
-
(4-(N,N-diMethylsulfaMoyl)naphthalen-1-yl)boronic acid
- CAS RN: 1704097-52-8
- Product Code: starshine_CAS1704097-52-8
- Purity/Analytical method: >99.0%
-
(3-fluoro-4-((4-Methylpiperidin-1-yl)sulfonyl)phenyl)boronic acid
- CAS RN: 1704120-89-7
- Product Code: starshine_CAS1704120-89-7
- Purity/Analytical method: >99.0%
-
(4-((4-methylpiperidin-1-yl)sulfonyl)naphthalen-1-yl)boronic acid
- CAS RN: 1704121-04-9
- Product Code: starshine_CAS1704121-04-9
- Purity/Analytical method: >99.0%
-
(4-((4-ethylpiperazin-1-yl)sulfonyl)naphthalen-1-yl)boronic acid
- CAS RN: 1704121-11-8
- Product Code: starshine_CAS1704121-11-8
- Purity/Analytical method: >99.0%
