CAS RN: 6097-21-8
4-NITROPHENACYL THIOCYANATE
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.20251214 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS6097-21-8
- Purity/Analytical Methods: >99.0%
6097-21-8 / [2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
Basic Information
CAS
6097-21-8
Multi CAS
No
Molecular Formula
C9H6N2O3S
Molecular Weight
222.220000
Exact Mass
222.009913
InChI
InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2
InChIKey
YDZIDXSUWKPPNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
55.5
TPSA
84
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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
