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CAS 1616693-62-9 N-(5-Chloro-pyridin-2-yl)-5-hydroxy-2-nitro-benzamide molecular structure lightbox
CAS RN: 1616693-62-9

N-(5-Chloro-pyridin-2-yl)-5-hydroxy-2-nitro-benzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINN927249
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1616693-62-9 / N-(5-chloro-2-pyridinyl)-5-hydroxy-2-nitrobenzamide

Standard CAS: 1616693-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616693-62-9
Multi CAS
No
Molecular Formula
C12H8ClN3O4
Molecular Weight
293.660000
Exact Mass
293.020333
SMILES
C1=CC(=C(C=C1O)C(=O)NC2=NC=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H8ClN3O4/c13-7-1-4-11(14-6-7)15-12(18)9-5-8(17)2-3-10(9)16(19)20/h1-6,17H,(H,14,15,18)
InChIKey
FMWBQLYSTIGOHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.96
TPSA
105.36

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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