![CAS 206996-13-6 1-[2-(3,4-Dichlorophenyl)ethyl]-4-Methylpiperazine Dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206996-13-6.gif)
CAS RN: 206996-13-6
1-[2-(3,4-Dichlorophenyl)ethyl]-4-Methylpiperazine Dihydrochloride
Product Availability
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6 package records6 with current stock3 grade groups
- Product code: starshine_CAS206996-13-6
- Purity/Analytical Methods: >99.0%
206996-13-6 / 1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine;dihydrochloride
Basic Information
CAS
206996-13-6
Multi CAS
No
Molecular Formula
C13H20Cl4N2
Molecular Weight
346.100000
Exact Mass
346.035109
SMILES
CN1CCN(CC1)CCC2=CC(=C(C=C2)Cl)Cl.Cl.Cl
InChI
InChI=1S/C13H18Cl2N2.2ClH/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11;;/h2-3,10H,4-9H2,1H3;2*1H
InChIKey
NXFDBTLQOARIMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.6
TPSA
6.48
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
3.63
Consensus LogP
3.49
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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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![CAS 20699-86-9 5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20699-86-9.gif)
