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CAS 1197193-17-1 4-(Methylsulfonyl)-2-pyrrolidinobenzoic Acid molecular structure lightbox
CAS RN: 1197193-17-1

4-(Methylsulfonyl)-2-pyrrolidinobenzoic Acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020422
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1197193-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Beijing Inquiry

1197193-17-1 / 4-methylsulfonyl-2-pyrrolidin-1-ylbenzoic acid

4-(methylsulfonyl)-2-pyrrolidinobenzoic acid | 4-(Methylsulfonyl)-2-(pyrrolidin-1-yl)benzoic acid | MFCD13191613

Standard CAS: 1197193-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197193-17-1
Multi CAS
No
Molecular Formula
C12H15NO4S
Molecular Weight
269.320000
Exact Mass
269.072179
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)N2CCCC2
InChI
InChI=1S/C12H15NO4S/c1-18(16,17)9-4-5-10(12(14)15)11(8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
CXDBUSOKXGSVLF-UHFFFAOYSA-N
Synonyms
4-(methylsulfonyl)-2-pyrrolidinobenzoic acid 4-(Methylsulfonyl)-2-(pyrrolidin-1-yl)benzoic acid MFCD13191613 4-methylsulfonyl-2-pyrrolidin-1-ylbenzoic acid Benzoic acid, 4-(methylsulfonyl)-2-(1-pyrrolidinyl)-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.96
TPSA
74.68

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

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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