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CAS 107584-38-3 dehydropipernonaline molecular structure lightbox
CAS RN: 107584-38-3

dehydropipernonaline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS107584-38-3
  • Purity/Analytical Methods: >99.0%
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107584-38-3 / (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one

Standard CAS: 107584-38-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
107584-38-3
Multi CAS
Yes
Molecular Formula
C21H25NO3
Molecular Weight
339.400000
Exact Mass
339.183444
SMILES
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+
InChIKey
KAYVDASZRFLFRZ-PQECNABGSA-N

Physical Properties

Melting Point
98 - 99 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
99.54
TPSA
38.77

LogP / Solubility

WLOGP
4.33
MLOGP
3.83
XLogP3
4.3
Consensus LogP
4.15
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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