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CAS 3900-79-6 p-Toluenesulfonyl acetone hydrazone molecular structure lightbox
CAS RN: 3900-79-6

p-Toluenesulfonyl acetone hydrazone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260409 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3900-79-6
  • Purity/Analytical Methods: >99.0%
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3900-79-6 / 4-methyl-N-(propan-2-ylideneamino)benzenesulfonamide

Standard CAS: 3900-79-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3900-79-6
Multi CAS
Yes
Molecular Formula
C10H14N2O2S
Molecular Weight
226.300000
Exact Mass
226.077599
InChI
InChI=1S/C10H14N2O2S/c1-8(2)11-12-15(13,14)10-6-4-9(3)5-7-10/h4-7,12H,1-3H3
InChIKey
XJXJLURHJAVZJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.28
TPSA
58.53

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.4
Consensus LogP
1.51
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.92

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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