CAS RN: 28495-72-9
3-Pentanone p-Toluenesulfonylhydrazone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTP1813
- Purity/Analytical Methods: >98.0%(T)(HPLC)
28495-72-9 / 4-methyl-N-(pentan-3-ylideneamino)benzenesulfonamide
Basic Information
CAS
28495-72-9
Multi CAS
Yes
Molecular Formula
C12H18N2O2S
Molecular Weight
254.350000
Exact Mass
254.108899
InChI
InChI=1S/C12H18N2O2S/c1-4-11(5-2)13-14-17(15,16)12-8-6-10(3)7-9-12/h6-9,14H,4-5H2,1-3H3
InChIKey
GUEMDXLIHCONOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.52
TPSA
58.53
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
