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CAS 1805519-05-4 2-Bromo-3-chloro-4-methyl-5-nitropyridine molecular structure lightbox
CAS RN: 1805519-05-4

2-Bromo-3-chloro-4-methyl-5-nitropyridine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250913 100mg In stock Shanghai Inquiry
Batchno.20250925 1g In stock Shanghai Inquiry
Batchno.20250615 250mg In stock Shanghai Inquiry
Batchno.20250804 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1805519-05-4
  • Purity/Analytical Methods: >99.0%
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1805519-05-4 / 2-bromo-3-chloro-4-methyl-5-nitropyridine

Standard CAS: 1805519-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1805519-05-4
Multi CAS
No
Molecular Formula
C6H4BrClN2O2
Molecular Weight
251.460000
Exact Mass
249.914470
SMILES
CC1=C(C(=NC=C1[N+](=O)[O-])Br)Cl
InChI
InChI=1S/C6H4BrClN2O2/c1-3-4(10(11)12)2-9-6(7)5(3)8/h2H,1H3
InChIKey
RSGXPPFPPGSPOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.34
TPSA
56.03

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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