CAS RN: 554437-00-2
5-(MORPHOLINE-4-SULFONYL)-2-PIPERIDIN-1-YL-BENZOIC ACID
- Product code: SSC-163365
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
554437-00-2 / 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoic acid
Basic Information
CAS
554437-00-2
Multi CAS
No
Molecular Formula
C16H22N2O5S
Molecular Weight
354.400000
Exact Mass
354.124943
InChI
InChI=1S/C16H22N2O5S/c19-16(20)14-12-13(24(21,22)18-8-10-23-11-9-18)4-5-15(14)17-6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,19,20)
InChIKey
TXGMTPYEVSTAQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.04
TPSA
87.15
LogP / Solubility
WLOGP
1.4
MLOGP
1.25
XLogP3
1.2
Consensus LogP
1.28
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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