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CAS 16144-65-3 2,2′,2”-(2,4,6-trimethylbenzene-1,3,5-triyl)triacetonitrile molecular structure lightbox
CAS RN: 16144-65-3

2,2′,2”-(2,4,6-trimethylbenzene-1,3,5-triyl)triacetonitrile

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS16144-65-3
  • Purity/Analytical Methods: >99.0%
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16144-65-3 / 2-[3,5-bis(cyanomethyl)-2,4,6-trimethylphenyl]acetonitrile

Standard CAS: 16144-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16144-65-3
Multi CAS
No
Molecular Formula
C15H15N3
Molecular Weight
237.300000
Exact Mass
237.126597
SMILES
CC1=C(C(=C(C(=C1CC#N)C)CC#N)C)CC#N
InChI
InChI=1S/C15H15N3/c1-10-13(4-7-16)11(2)15(6-9-18)12(3)14(10)5-8-17/h4-6H2,1-3H3
InChIKey
CSLAMVTZXAQVLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.6
TPSA
71.37

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2
Consensus LogP
2.43
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.17

Drug-likeness / Medicinal Chemistry

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

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