![CAS 1228780-71-9 tert-butyl 4-((4′-chloro-5,5-diMethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)Methyl)piperazine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228780-71-9.gif)
CAS RN: 1228780-71-9
tert-butyl 4-((4′-chloro-5,5-diMethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)Methyl)piperazine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260126 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1228780-71-9
- Purity/Analytical Methods: >99.0%
1228780-71-9 / tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate
Basic Information
CAS
1228780-71-9
Multi CAS
No
Molecular Formula
C24H35ClN2O2
Molecular Weight
419.000000
Exact Mass
418.238706
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3
InChIKey
ZGQXNVGCEUEJOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
120.25
TPSA
32.78
LogP / Solubility
WLOGP
5.86
MLOGP
5.18
XLogP3
5
Consensus LogP
5.35
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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1-((4′-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)methyl)piperazine
- CAS RN: 1228780-72-0
- Product Code: SSC-026527
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![CAS 1228780-72-0 1-((4′-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)methyl)piperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228780-72-0.gif)
