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CAS 13337-79-6 1-Ethylpyridone molecular structure lightbox
CAS RN: 13337-79-6

1-Ethylpyridone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13337-79-6
  • Purity/Analytical Methods: >99.0%
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13337-79-6 / 1-ethylpyridin-2-one

Standard CAS: 13337-79-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13337-79-6
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
CCN1C=CC=CC1=O
InChI
InChI=1S/C7H9NO/c1-2-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
InChIKey
MTSQHZHIEDRSOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.38
TPSA
22

LogP / Solubility

WLOGP
0.87
MLOGP
0.75
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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