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CAS 24472-88-6 (2-benzoylethyl)trimethylammonium molecular structure lightbox
CAS RN: 24472-88-6

(2-benzoylethyl)trimethylammonium

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS24472-88-6
  • Purity/Analytical Methods: >99.0%
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24472-88-6 / trimethyl-(3-oxo-3-phenylpropyl)azanium

Standard CAS: 24472-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24472-88-6
Multi CAS
No
Molecular Formula
C12H18NO+
Molecular Weight
192.280000
Exact Mass
192.138839
SMILES
C[N+](C)(C)CCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H18NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKey
NCTDMVAFTYBEOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
58.29
TPSA
17.07

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.77
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.5

Drug-likeness / Medicinal Chemistry

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

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