CAS RN: 721418-04-8
4-CHLORO-3-(3-METHYL-PIPERIDINE-1-SULFONYL)-BENZOIC ACID
- Product code: SSC-181688
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 |
721418-04-8 / 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
Basic Information
CAS
721418-04-8
Multi CAS
No
Molecular Formula
C13H16CLNO4S
Molecular Weight
317.790000
Exact Mass
317.048857
InChI
InChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
QGFTYOUFGPBUIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.57
TPSA
74.68
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 721418-09-3 [4-METHOXY-3-(MORPHOLINE-4-SULFONYL)-PHENYL]-ACETIC ACID molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[4-METHOXY-3-(MORPHOLINE-4-SULFONYL)-PHENYL]-ACETIC ACID
- CAS RN: 721418-09-3
- Product Code: SSC-181689
-
3-[BENZYL-(3-TRIFLUOROMETHYL-PHENYL)-SULFAMOYL]-4-CHLORO-BENZOIC ACID
- CAS RN: 721418-23-1
- Product Code: SSC-181691
-
5-CHLOROMETHYL-3-(4-FLUORO-PHENYL)-[1,2,4]OXADIAZOLE
- CAS RN: 721428-34-8
- Product Code: SSC-181692
-
-
BENZENECARBOXIMIDAMIDE, 4-CHLORO-2-FLUORO-N-HYDROXY-
- CAS RN: 721450-71-1
- Product Code: SSC-181700
-
![CAS 721418-09-3 [4-METHOXY-3-(MORPHOLINE-4-SULFONYL)-PHENYL]-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0157311.gif)
![CAS 721418-23-1 3-[BENZYL-(3-TRIFLUOROMETHYL-PHENYL)-SULFAMOYL]-4-CHLORO-BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1434893.gif)
![CAS 721428-34-8 5-CHLOROMETHYL-3-(4-FLUORO-PHENYL)-[1,2,4]OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/721428-34-8.gif)
