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CAS 20804-27-7 4-amino-3,5-dimethyl-benzenesulfonic acid molecular structure lightbox
CAS RN: 20804-27-7

4-amino-3,5-dimethyl-benzenesulfonic acid

  • Product code: SSC-097869
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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 20804-27-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

20804-27-7 / 4-amino-3,5-dimethylbenzenesulfonic acid

Standard CAS: 20804-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20804-27-7
Multi CAS
No
Molecular Formula
C8H11NO3S
Molecular Weight
201.250000
Exact Mass
201.045964
SMILES
CC1=CC(=CC(=C1N)C)S(=O)(=O)O
InChI
InChI=1S/C8H11NO3S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKey
KOUGFWUPYWULKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.14
TPSA
80.39

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

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

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