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CAS 127356-40-5 1-(6-CHLORO-5-NITROPYRIDIN-3-YL)ETHANONE molecular structure lightbox
CAS RN: 127356-40-5

1-(6-CHLORO-5-NITROPYRIDIN-3-YL)ETHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS127356-40-5
  • Purity/Analytical Methods: >99.0%
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127356-40-5 / 1-(6-chloro-5-nitro-3-pyridinyl)ethanone

Standard CAS: 127356-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127356-40-5
Multi CAS
No
Molecular Formula
C7H5ClN2O3
Molecular Weight
200.580000
Exact Mass
199.998870
SMILES
CC(=O)C1=CC(=C(N=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O3/c1-4(11)5-2-6(10(12)13)7(8)9-3-5/h2-3H,1H3
InChIKey
UZUVOPNXKQOJKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.91
TPSA
73.1

LogP / Solubility

WLOGP
1.85
MLOGP
1.62
XLogP3
1.3
Consensus LogP
1.59
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.63

Drug-likeness / Medicinal Chemistry

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

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