![CAS 646455-48-3 1-[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]-1,4-DIAZEPANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/646455-48-3.gif)
CAS RN: 646455-48-3
1-[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]-1,4-DIAZEPANE
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.20250208 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS646455-48-3
- Purity/Analytical Methods: >99.0%
646455-48-3 / 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
Basic Information
CAS
646455-48-3
Multi CAS
Yes
Molecular Formula
C12F3H14N3O2
Molecular Weight
289.250000
Exact Mass
289.103811
InChI
InChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-3-10(11(8-9)18(19)20)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7H2
InChIKey
NPWQDZRJYNUBQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.8
TPSA
58.41
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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