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CAS 13224-79-8 4-(3,4-diaminophenyl)sulfonylbenzene-1,2-diamine molecular structure lightbox
CAS RN: 13224-79-8

4-(3,4-diaminophenyl)sulfonylbenzene-1,2-diamine

  • Product code: SSC-039222
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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 13224-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

13224-79-8 / 4-(3,4-diaminophenyl)sulfonylbenzene-1,2-diamine

Standard CAS: 13224-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13224-79-8
Multi CAS
No
Molecular Formula
C12H14N4O2S
Molecular Weight
278.330000
Exact Mass
278.083747
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)N)N)N)N
InChI
InChI=1S/C12H14N4O2S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2
InChIKey
JKETWUADWJKEKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
75.99
TPSA
138.22

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
Consensus LogP
0.54
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

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