CAS RN: 99590-70-2
N,N’-DIPHENYLETHYLENEDIAMINE DIHYDROCHLORIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS99590-70-2
- Purity/Analytical Methods: >99.0%
99590-70-2 / N,N'-diphenylethane-1,2-diamine;dihydrochloride
Basic Information
CAS
99590-70-2
Multi CAS
Yes
Molecular Formula
C14H18CL2N2
Molecular Weight
285.200000
Exact Mass
284.084704
InChI
InChI=1S/C14H16N2.2ClH/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14;;/h1-10,15-16H,11-12H2;2*1H
InChIKey
WXGQQPQUBSZGIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.36
TPSA
24.06
LogP / Solubility
WLOGP
4.05
MLOGP
3.58
XLogP3
4.05
Consensus LogP
3.89
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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