![CAS 633-59-0 4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazine-1-ethanol dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/633-59-0.gif)
CAS RN: 633-59-0
4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazine-1-ethanol dihydrochloride
- Product code: SSC-172915
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
633-59-0 / 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
Basic Information
CAS
633-59-0
Multi CAS
Yes
Molecular Formula
C22H27CL3N2OS
Molecular Weight
473.900000
Exact Mass
472.090968
InChI
InChI=1S/C22H25ClN2OS.2ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H
InChIKey
LPWNZMIBFHMYMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.17
TPSA
26.71
LogP / Solubility
WLOGP
5.08
MLOGP
4.5
XLogP3
5.08
Consensus LogP
4.89
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
