CAS RN: 142439-89-2
N,N-DIETHYL-P-PHENYLENEDIAMINE OXALATE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS142439-89-2
- Purity/Analytical Methods: >99.0%
142439-89-2 / 4-N,4-N-diethylbenzene-1,4-diamine;oxalic acid
Basic Information
CAS
142439-89-2
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CCN(CC)C1=CC=C(C=C1)N.C(=O)(C(=O)O)O
InChI
InChI=1S/C10H16N2.C2H2O4/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
GXSUUFAGHVDMCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
69.69
TPSA
103.86
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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