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CAS 197638-76-9 4-(4-ETHYLPIPERAZIN-1-YL)BENZALDEHYDE molecular structure lightbox
CAS RN: 197638-76-9

4-(4-ETHYLPIPERAZIN-1-YL)BENZALDEHYDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250321 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS197638-76-9
  • Purity/Analytical Methods: >99.0%
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197638-76-9 / 4-(4-ethylpiperazin-1-yl)benzaldehyde

Standard CAS: 197638-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197638-76-9
Multi CAS
No
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
SMILES
CCN1CCN(CC1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H18N2O/c1-2-14-7-9-15(10-8-14)13-5-3-12(11-16)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKey
UXVDOPUAJVRFDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.16
TPSA
23.55

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.89

Drug-likeness / Medicinal Chemistry

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

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