![CAS 178065-29-7 Nα-(5-Fluoro-2,4-dinitrophenyl)-L-leucinamide [HPLC Labeling Reagent for e.e. Determination] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5523-jpgcontextbwfzdgvyfhjvb3r8mzu2nzd8aw1hz2uvanblz3xozgqvagzklzg5mjg1mtyznzq1ntgvqtu1mjmuanbnfddmzdjkodk5nzm1mwu3mza5mdi3oddmzdazndmxzme4njjmzmfindezmzrhnwu3nmy5ytlkztqyzwuxnzcxzda.jpeg)
CAS RN: 178065-29-7
Nα-(5-Fluoro-2,4-dinitrophenyl)-L-leucinamide [HPLC Labeling Reagent for e.e. Determination]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251118 | 10mg / 50mg / 100mg / 250mg / 500mg / 1g | Confirm by inquiry | Shanghai, Chongqing, Shandong | 5-7 business days | Inquiry |
- Product code: ICTA5523
- Purity/Analytical Methods: >98.0%(HPLC)
178065-29-7 / (2S)-2-(5-fluoro-2,4-dinitroanilino)-4-methylpentanamide
Basic Information
CAS
178065-29-7
Multi CAS
No
Molecular Formula
C12H15FN4O5
Molecular Weight
314.270000
Exact Mass
314.102648
SMILES
CC(C)C[C@@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C12H15FN4O5/c1-6(2)3-9(12(14)18)15-8-4-7(13)10(16(19)20)5-11(8)17(21)22/h4-6,9,15H,3H2,1-2H3,(H2,14,18)/t9-/m0/s1
InChIKey
WCOZOJGXDVGGIK-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
75.77
TPSA
141.4
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
2.9
Consensus LogP
2.19
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P240, P241, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P370+P378
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