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CAS 1197193-03-5 4-(Methylsulfonyl)-3-piperazinobenzoic Acid molecular structure lightbox
CAS RN: 1197193-03-5

4-(Methylsulfonyl)-3-piperazinobenzoic Acid

  • Product code: SSC-020411
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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: 1g, 0.1g, 0.25g, 5g
  • 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 1197193-03-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 4 In Stock Beijing Inquiry
0.1g ≥97% 1 In Stock Hong Kong Inquiry
0.25g ≥97% 1 In Stock Beijing Inquiry
5g ≥97% 1 In Stock Shanghai Inquiry

1197193-03-5 / 4-methylsulfonyl-3-piperazin-1-ylbenzoic acid

4-(methylsulfonyl)-3-piperazinobenzoic acid | 4-(Methylsulfonyl)-3-(piperazin-1-yl)benzoic acid | MFCD13191609

Standard CAS: 1197193-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197193-03-5
Multi CAS
No
Molecular Formula
C12H16N2O4S
Molecular Weight
284.330000
Exact Mass
284.083078
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)N2CCNCC2
InChI
InChI=1S/C12H16N2O4S/c1-19(17,18)11-3-2-9(12(15)16)8-10(11)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16)
InChIKey
BHWXOFNMHIDFDN-UHFFFAOYSA-N
Synonyms
4-(methylsulfonyl)-3-piperazinobenzoic acid 4-(Methylsulfonyl)-3-(piperazin-1-yl)benzoic acid MFCD13191609 4-methylsulfonyl-3-piperazin-1-ylbenzoic acid 4-(METHYLSULFONYL)-3-(1-PIPERAZINYL)BENZOIC 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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