![CAS 1454651-63-8 (S)-2-(4-(2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)piperazin-1-yl)ethan-1-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1454651-63-8.gif)
CAS RN: 1454651-63-8
(S)-2-(4-(2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)piperazin-1-yl)ethan-1-ol
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.20250113 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1454651-63-8
- Purity/Analytical Methods: >99.0%
1454651-63-8 / 2-[4-[(6S)-2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
Basic Information
CAS
1454651-63-8
Multi CAS
No
Molecular Formula
C18H29N3O2
Molecular Weight
319.400000
Exact Mass
319.225977
SMILES
COC1=C(C=CC2=C1CCC[C@@H](C2)N3CCN(CC3)CCO)N
InChI
InChI=1S/C18H29N3O2/c1-23-18-16-4-2-3-15(13-14(16)5-6-17(18)19)21-9-7-20(8-10-21)11-12-22/h5-6,15,22H,2-4,7-13,19H2,1H3/t15-/m0/s1
InChIKey
HMMXKBHUBMUIFA-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.94
TPSA
61.96
LogP / Solubility
WLOGP
1.13
MLOGP
1.01
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86
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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