CAS RN: 660431-66-3
α-Tosyl-(2,4-difluorobenzyl)isocyanide
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.20250929 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS660431-66-3
- Purity/Analytical Methods: >99.0%
660431-66-3 / 2,4-difluoro-1-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
Basic Information
CAS
660431-66-3
Multi CAS
No
Molecular Formula
C15F2H11NO2S
Molecular Weight
307.300000
Exact Mass
307.047856
InChI
InChI=1S/C15H11F2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-8-5-11(16)9-14(13)17/h3-9,15H,1H3
InChIKey
JULOFCZKOQFMRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
74.07
TPSA
38.5
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
3.2
Consensus LogP
3.37
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
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
3
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