CAS RN: 1197193-32-0
4-(Methylsulfonyl)-2-piperazinobenzoic Acid
- Product code: SSC-020435
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 5g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 5 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 5g | -- | 3 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 3 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
1197193-32-0 / 4-methylsulfonyl-2-piperazin-1-ylbenzoic acid
4-(methylsulfonyl)-2-piperazinobenzoic acid | MFCD13191615 | 4-(Methylsulfonyl)-2-(piperazin-1-yl)benzoic acid
Basic Information
CAS
1197193-32-0
Multi CAS
No
Molecular Formula
C12H16N2O4S
Molecular Weight
284.330000
Exact Mass
284.083078
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)N2CCNCC2
InChI
InChI=1S/C12H16N2O4S/c1-19(17,18)9-2-3-10(12(15)16)11(8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16)
InChIKey
ASKWQQQKWKPTSH-UHFFFAOYSA-N
Synonyms
4-(methylsulfonyl)-2-piperazinobenzoic acid
MFCD13191615
4-(Methylsulfonyl)-2-(piperazin-1-yl)benzoic acid
4-(METHYLSULFONYL)-2-(1-PIPERAZINYL)BENZOIC ACID
4-methylsulfonyl-2-piperazin-1-ylbenzoic acid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.59
TPSA
86.71
LogP / Solubility
WLOGP
0.2
MLOGP
0.18
XLogP3
-2.1
Consensus LogP
-0.57
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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