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CAS 100866-13-5 2-PYRIDIN-4-YL-1-P-TOLYL-ETHANONE molecular structure lightbox
CAS RN: 100866-13-5

2-PYRIDIN-4-YL-1-P-TOLYL-ETHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250518 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100866-13-5
  • Purity/Analytical Methods: >99.0%
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100866-13-5 / 1-(4-methylphenyl)-2-pyridin-4-ylethanone

2-(Pyridin-4-yl)-1-(p-tolyl)ethanone | 2-PYRIDIN-4-YL-1-P-TOLYL-ETHANONE | 1-(4-methylphenyl)-2-pyridin-4-ylethanone

Standard CAS: 100866-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100866-13-5
Multi CAS
No
Molecular Formula
C14H13NO
Molecular Weight
211.260000
Exact Mass
211.099714
SMILES
CC1=CC=C(C=C1)C(=O)CC2=CC=NC=C2
InChI
InChI=1S/C14H13NO/c1-11-2-4-13(5-3-11)14(16)10-12-6-8-15-9-7-12/h2-9H,10H2,1H3
InChIKey
XUCKHEMSKSGZAI-UHFFFAOYSA-N
Synonyms
2-(Pyridin-4-yl)-1-(p-tolyl)ethanone 2-PYRIDIN-4-YL-1-P-TOLYL-ETHANONE 1-(4-methylphenyl)-2-pyridin-4-ylethanone MFCD04114381 ETHANONE, 1-(4-METHYLPHENYL)-2-(4-PYRIDINYL)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.45
TPSA
29.96

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

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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