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CAS 175424-74-5 N-[(6-chloro-3-pyridinyl)methyl]acetamide(SALTDATA: FREE) molecular structure lightbox
CAS RN: 175424-74-5

N-[(6-chloro-3-pyridinyl)methyl]acetamide(SALTDATA: FREE)

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250425 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS175424-74-5
  • Purity/Analytical Methods: >99.0%
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175424-74-5 / N-[(6-chloro-3-pyridinyl)methyl]acetamide

Standard CAS: 175424-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175424-74-5
Multi CAS
No
Molecular Formula
C8H9ClN2O
Molecular Weight
184.620000
Exact Mass
184.040341
SMILES
CC(=O)NCC1=CN=C(C=C1)Cl
InChI
InChI=1S/C8H9ClN2O/c1-6(12)10-4-7-2-3-8(9)11-5-7/h2-3,5H,4H2,1H3,(H,10,12)
InChIKey
PKLYKZAYVXYVQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.77
TPSA
41.99

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.87

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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