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CAS 24176-70-3 4-[(methylsulfonyl)methyl]aniline(SALTDATA: FREE) molecular structure lightbox
CAS RN: 24176-70-3

4-[(methylsulfonyl)methyl]aniline(SALTDATA: FREE)

  • Product code: SSC-118129
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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: 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 24176-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

24176-70-3 / 4-(methylsulfonylmethyl)aniline

Standard CAS: 24176-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24176-70-3
Multi CAS
No
Molecular Formula
C8H11NO2S
Molecular Weight
185.250000
Exact Mass
185.051050
SMILES
CS(=O)(=O)CC1=CC=C(C=C1)N
InChI
InChI=1S/C8H11NO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3
InChIKey
HUBANRZFRGDOJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.4
TPSA
60.16

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.4
Consensus LogP
0.64
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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