![CAS 1643923-77-6 1-methyl-4-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}piperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643923-77-6.gif)
CAS RN: 1643923-77-6
1-methyl-4-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}piperazine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251030 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1643923-77-6
- Purity/Analytical Methods: >99.0%
1643923-77-6 / 1-methyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]piperazine
Basic Information
CAS
1643923-77-6
Multi CAS
No
Molecular Formula
C20H31BN2O2
Molecular Weight
342.300000
Exact Mass
342.247858
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)N4CCN(CC4)C
InChI
InChI=1S/C20H31BN2O2/c1-18(2)19(3,4)25-21(24-18)17-8-6-16(7-9-17)20(10-11-20)23-14-12-22(5)13-15-23/h6-9H,10-15H2,1-5H3
InChIKey
ZDQBKDLXCYXXMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
102.14
TPSA
24.94
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
2.22
Consensus LogP
2.14
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
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
3
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