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CAS 103971-43-3 5-Bromo-4-chloro-2-methylpyridine 1-oxide molecular structure lightbox
CAS RN: 103971-43-3

5-Bromo-4-chloro-2-methylpyridine 1-oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS103971-43-3
  • Purity/Analytical Methods: >99.0%
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103971-43-3 / 5-bromo-4-chloro-2-methyl-1-oxidopyridin-1-ium

5-bromo-4-chloro-2-methylpyridine 1-oxide | Pyridine, 5-bromo-4-chloro-2-methyl-, 1-oxide | 5-bromo-4-chloro-2-methyl-1-oxidopyridin-1-ium

Standard CAS: 103971-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103971-43-3
Multi CAS
No
Molecular Formula
C6H5BrClNO
Molecular Weight
222.470000
Exact Mass
220.924300
SMILES
CC1=CC(=C(C=[N+]1[O-])Br)Cl
InChI
InChI=1S/C6H5BrClNO/c1-4-2-6(8)5(7)3-9(4)10/h2-3H,1H3
InChIKey
IZXSYVQEPYNCMC-UHFFFAOYSA-N
Synonyms
5-bromo-4-chloro-2-methylpyridine 1-oxide Pyridine, 5-bromo-4-chloro-2-methyl-, 1-oxide 5-bromo-4-chloro-2-methyl-1-oxidopyridin-1-ium 5-bromo-4-chloro-2-methylpyridin-1-ium-1-olate MFCD25954706

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
42.85
TPSA
26.94

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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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