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CAS 141856-12-4 Methyl 2-(4-benzylpiperazin-2-yl)acetate 2HCl molecular structure lightbox
CAS RN: 141856-12-4

Methyl 2-(4-benzylpiperazin-2-yl)acetate 2HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS141856-12-4
  • Purity/Analytical Methods: >99.0%
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141856-12-4 / methyl 2-(4-benzylpiperazin-2-yl)acetate

Standard CAS: 141856-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141856-12-4
Multi CAS
No
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
SMILES
COC(=O)CC1CN(CCN1)CC2=CC=CC=C2
InChI
InChI=1S/C14H20N2O2/c1-18-14(17)9-13-11-16(8-7-15-13)10-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3
InChIKey
YHEMYXIJYAOAST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.14
TPSA
41.57

LogP / Solubility

WLOGP
1.02
MLOGP
0.91
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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