CAS RN: 14401-07-1
N-(2,4-Dinitrophenyl)-DL-threonine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD1039
- Purity/Analytical Methods: >99.0%(T)
14401-07-1 / 2-(2,4-dinitroanilino)-3-hydroxybutanoic acid
Basic Information
CAS
14401-07-1
Multi CAS
No
Molecular Formula
C10H11N3O7
Molecular Weight
285.210000
Exact Mass
285.059700
SMILES
CC(C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)
InChIKey
PWOCOTZWYFGDMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
66.48
TPSA
155.84
LogP / Solubility
WLOGP
0.75
MLOGP
0.67
XLogP3
1.5
Consensus LogP
0.97
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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
