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CAS 307989-41-9 4-methyl-3-(methylsulfonyl)aniline molecular structure lightbox
CAS RN: 307989-41-9

4-methyl-3-(methylsulfonyl)aniline

  • Product code: SSC-135839
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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
  • 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 307989-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

307989-41-9 / 4-methyl-3-methylsulfonylaniline

Standard CAS: 307989-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
307989-41-9
Multi CAS
No
Molecular Formula
C8H11NO2S
Molecular Weight
185.250000
Exact Mass
185.051050
InChI
InChI=1S/C8H11NO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,9H2,1-2H3
InChIKey
KGJPTUKXABCZOR-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
0.8
Consensus LogP
0.88
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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