CAS RN: 918892-30-5
A-TOSYL-(4-CHLOROBENZYL) ISOCYANIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250711 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS918892-30-5
- Purity/Analytical Methods: >99.0%
918892-30-5 / 1-[(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
Basic Information
CAS
918892-30-5
Multi CAS
No
Molecular Formula
C15H12CLNO2S
Molecular Weight
305.800000
Exact Mass
305.027728
InChI
InChI=1S/C15H12ClNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
InChIKey
OPRPWPBVEQTKNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
79.16
TPSA
38.5
LogP / Solubility
WLOGP
4.04
MLOGP
3.57
XLogP3
3.6
Consensus LogP
3.74
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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