CAS RN: 1313019-65-6
SC-1
Product Availability
Choose a grade to view its available package options.
6 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250114 | 25mg / 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1313019-65-6
- Purity/Analytical Methods: >99.0%
1313019-65-6 / 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)phenyl]urea
Basic Information
CAS
1313019-65-6
Multi CAS
No
Molecular Formula
C21H13ClF3N3O2
Molecular Weight
431.800000
Exact Mass
431.064839
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H13ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-11H,(H2,27,28,29)
InChIKey
HVPZDXDXIQZKHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.77
TPSA
74.15
LogP / Solubility
WLOGP
6.67
MLOGP
5.89
XLogP3
6
Consensus LogP
6.19
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501
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