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CAS 1536438-57-9 1-Propanone, 1-(5-chloro-2-pyridinyl)- molecular structure lightbox
CAS RN: 1536438-57-9

1-Propanone, 1-(5-chloro-2-pyridinyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1536438-57-9
  • Purity/Analytical Methods: >99.0%
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1536438-57-9 / 1-(5-chloro-2-pyridinyl)propan-1-one

Standard CAS: 1536438-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1536438-57-9
Multi CAS
No
Molecular Formula
C8H8ClNO
Molecular Weight
169.610000
Exact Mass
169.029442
SMILES
CCC(=O)C1=NC=C(C=C1)Cl
InChI
InChI=1S/C8H8ClNO/c1-2-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
InChIKey
PVXRFRMYIKJOAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.87
TPSA
29.96

LogP / Solubility

WLOGP
2.33
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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