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CAS 23996-16-9 1-(2-Cyanoethyl)-2-undecylimidazole molecular structure lightbox
CAS RN: 23996-16-9

1-(2-Cyanoethyl)-2-undecylimidazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250913 5g In stock Shanghai Inquiry
  • Product code: ICTC1965
  • Purity/Analytical Methods: >98.0%(T)
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23996-16-9 / 3-(2-undecylimidazol-1-yl)propanenitrile

Standard CAS: 23996-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23996-16-9
Multi CAS
No
Molecular Formula
C17H29N3
Molecular Weight
275.400000
Exact Mass
275.236148
SMILES
CCCCCCCCCCCC1=NC=CN1CCC#N
InChI
InChI=1S/C17H29N3/c1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18/h14,16H,2-12,15H2,1H3
InChIKey
SZUPZARBRLCVCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.76
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
83.39
TPSA
41.61

LogP / Solubility

WLOGP
4.87
MLOGP
4.29
XLogP3
5.2
Consensus LogP
4.79
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

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

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