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CAS 20529-26-4 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine molecular structure lightbox
CAS RN: 20529-26-4

2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20529-26-4
  • Purity/Analytical Methods: >99.0%
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20529-26-4 / 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine

Standard CAS: 20529-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20529-26-4
Multi CAS
No
Molecular Formula
C13H21N3O
Molecular Weight
235.330000
Exact Mass
235.168462
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CCN
InChI
InChI=1S/C13H21N3O/c1-17-13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
InChIKey
AOPSZOVWAGGDCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.7
TPSA
41.73

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.9
Consensus LogP
0.79
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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