CAS RN: 83081-75-8
1-(2-Ethoxyphenyl)piperazine Hydrochloride
Product Availability
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3 package records1 with current stock1 grade group
- Product code: ICTE0408
- Purity/Analytical Methods: >98.0%(T)(HPLC)
83081-75-8 / 1-(2-ethoxyphenyl)piperazine;hydrochloride
Basic Information
CAS
83081-75-8
Multi CAS
Yes
Molecular Formula
C12H19CLN2O
Molecular Weight
242.740000
Exact Mass
242.118591
InChI
InChI=1S/C12H18N2O.ClH/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
InChIKey
OPDWQXGKXOCCDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.94
TPSA
24.5
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
1.92
Consensus LogP
1.84
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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