![CAS 321345-36-2 [1-(3-FLUOROPHENYL)-1-TOSYL]METHYL ISOCYANIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/321345-36-2(1).gif)
CAS RN: 321345-36-2
[1-(3-FLUOROPHENYL)-1-TOSYL]METHYL 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.20260309 | 50mg / 100mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS321345-36-2
- Purity/Analytical Methods: >99.0%
321345-36-2 / 1-fluoro-3-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
Basic Information
CAS
321345-36-2
Multi CAS
No
Molecular Formula
C15FH12NO2S
Molecular Weight
289.300000
Exact Mass
289.057278
InChI
InChI=1S/C15H12FNO2S/c1-11-6-8-14(9-7-11)20(18,19)15(17-2)12-4-3-5-13(16)10-12/h3-10,15H,1H3
InChIKey
QOEGZIMRMSXLIL-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
74.11
TPSA
38.5
LogP / Solubility
WLOGP
3.53
MLOGP
3.11
XLogP3
3.1
Consensus LogP
3.25
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
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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