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CAS 1000018-48-3 4-(Methylsulfonyl)-3-pyrrolidinobenzoic Acid molecular structure lightbox
CAS RN: 1000018-48-3

4-(Methylsulfonyl)-3-pyrrolidinobenzoic Acid

  • Product code: SSC-000047
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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, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000018-48-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1000018-48-3 / 4-methylsulfonyl-3-pyrrolidin-1-ylbenzoic acid

1000018-48-3 | 4-Methylsulfonyl-3-(pyrrolidin-1-yl)benzoic acid | 4-(methylsulfonyl)-3-pyrrolidinobenzoic acid

Standard CAS: 1000018-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000018-48-3
Multi CAS
No
Molecular Formula
C12H15NO4S
Molecular Weight
269.320000
Exact Mass
269.072179
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)N2CCCC2
InChI
InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
SPQRLYMDRXWCPI-UHFFFAOYSA-N
Synonyms
1000018-48-3 4-Methylsulfonyl-3-(pyrrolidin-1-yl)benzoic acid 4-(methylsulfonyl)-3-pyrrolidinobenzoic acid 4-(Methylsulfonyl)-3-(pyrrolidin-1-yl)benzoic acid MFCD09743732

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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