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CAS 252562-00-8 2-Methyl-4-(Methylsulfonyl)aniline molecular structure lightbox
CAS RN: 252562-00-8

2-Methyl-4-(Methylsulfonyl)aniline

  • Product code: SSC-121049
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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, 1g, 0.25g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 12
  • 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 252562-00-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shanghai Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
1g -- 4 In Stock Shanghai Inquiry
1g >95% 4 In Stock Shanghai Inquiry
0.25g -- 3 In Stock Beijing Inquiry
0.25g >95% 3 In Stock Shanghai Inquiry
5g >95% 3 In Stock Shenzhen Inquiry
5g -- 2 In Stock Shanghai Inquiry
10g -- 2 In Stock Shanghai Inquiry
10g >95% 2 In Stock Beijing Inquiry
25g -- 2 In Stock Shenzhen Inquiry
25g >95% 2 In Stock Shenzhen Inquiry

252562-00-8 / 2-methyl-4-methylsulfonylaniline

Standard CAS: 252562-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252562-00-8
Multi CAS
No
Molecular Formula
C8H11NO2S
Molecular Weight
185.250000
Exact Mass
185.051050
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)C)N
InChI
InChI=1S/C8H11NO2S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,9H2,1-2H3
InChIKey
DWQJEYKNLZWXLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.7
TPSA
60.16

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
0.5
Consensus LogP
0.78
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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