CAS RN: 607742-69-8
Sb-742457
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-169434
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
607742-69-8 / 3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
Basic Information
CAS
607742-69-8
Multi CAS
Yes
Molecular Formula
C19H19N3O2S
Molecular Weight
353.400000
Exact Mass
353.119798
InChI
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
InChIKey
JJZFWROHYSMCMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.72
TPSA
62.3
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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