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CAS 21731-57-7 4-(Methylsulphonyl)benzene-1,2-diamine molecular structure lightbox
CAS RN: 21731-57-7

4-(Methylsulphonyl)benzene-1,2-diamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21731-57-7
  • Purity/Analytical Methods: >99.0%
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21731-57-7 / 4-methylsulfonylbenzene-1,2-diamine

Standard CAS: 21731-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21731-57-7
Multi CAS
No
Molecular Formula
C7H10N2O2S
Molecular Weight
186.230000
Exact Mass
186.046299
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)N)N
InChI
InChI=1S/C7H10N2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
InChIKey
XWUNCRCMUXPZDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.38
TPSA
86.18

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
XLogP3
-0.1
Consensus LogP
0.12
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-3.68

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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