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CAS 1197193-05-7 3-(4-Methyl-1-piperazinyl)-4-(Methylsulfonyl)benzoic Acid molecular structure lightbox
CAS RN: 1197193-05-7

3-(4-Methyl-1-piperazinyl)-4-(Methylsulfonyl)benzoic Acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020413
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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: 0.25g, 1g, 5g, 0.1g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1197193-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 4 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Beijing Inquiry

1197193-05-7 / 3-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzoic acid

3-(4-METHYL-1-PIPERAZINYL)-4-(METHYLSULFONYL)BENZOIC ACID | 3-(4-METHYLPIPERAZIN-1-YL)-4-(METHYLSULFONYL)BENZOIC ACID | MFCD13191610

Standard CAS: 1197193-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197193-05-7
Multi CAS
No
Molecular Formula
C13H18N2O4S
Molecular Weight
298.360000
Exact Mass
298.098728
SMILES
CN1CCN(CC1)C2=C(C=CC(=C2)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C13H18N2O4S/c1-14-5-7-15(8-6-14)11-9-10(13(16)17)3-4-12(11)20(2,18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKey
VZCBSTYAURPPKO-UHFFFAOYSA-N
Synonyms
3-(4-METHYL-1-PIPERAZINYL)-4-(METHYLSULFONYL)BENZOIC ACID 3-(4-METHYLPIPERAZIN-1-YL)-4-(METHYLSULFONYL)BENZOIC ACID MFCD13191610 Benzoic acid, 3-(4-methyl-1-piperazinyl)-4-(methylsulfonyl)- 3-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.22
TPSA
77.92

LogP / Solubility

WLOGP
0.54
MLOGP
0.49
XLogP3
-1.7
Consensus LogP
-0.22
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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