CAS RN: 1655-52-3
N-(2,4-Dinitrophenyl)-L-alanine
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250721 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTD1031
- Purity/Analytical Methods: >98.0%(T)(HPLC)
1655-52-3 / (2S)-2-(2,4-dinitroanilino)propanoic acid
Basic Information
CAS
1655-52-3
Multi CAS
No
Molecular Formula
C9H9N3O6
Molecular Weight
255.180000
Exact Mass
255.049135
SMILES
C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
InChIKey
KKHLKORVTUUSBC-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
60.47
TPSA
135.61
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
2.2
Consensus LogP
1.61
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378
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N-(2,4-Dinitrophenyl)-DL-threonine
- CAS RN: 14401-07-1
- Product Code: ICTD1039
- Purity/Analytical method: >99.0%(T)
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