![CAS 1353985-90-6 (2,3-Dihydro-benzo[1,4]dioxin-5-yl)-(3-Methyl-piperazin-1-yl)-Methanone hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12575053(1).gif)
CAS RN: 1353985-90-6
(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-(3-Methyl-piperazin-1-yl)-Methanone hydrochloride
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1353985-90-6
- Purity/Analytical Methods: >99.0%
1353985-90-6 / 2,3-dihydro-1,4-benzodioxin-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
Basic Information
CAS
1353985-90-6
Multi CAS
No
Molecular Formula
C14H19ClN2O3
Molecular Weight
298.760000
Exact Mass
298.108420
SMILES
CC1CN(CCN1)C(=O)C2=C3C(=CC=C2)OCCO3.Cl
InChI
InChI=1S/C14H18N2O3.ClH/c1-10-9-16(6-5-15-10)14(17)11-3-2-4-12-13(11)19-8-7-18-12;/h2-4,10,15H,5-9H2,1H3;1H
InChIKey
DQNIBNFXJWHAMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.05
TPSA
50.8
LogP / Solubility
WLOGP
1.31
MLOGP
1.17
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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