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CAS 1209459-93-7 4-bromo-2-(methylsulfonyl)pyridine molecular structure lightbox
CAS RN: 1209459-93-7

4-bromo-2-(methylsulfonyl)pyridine

  • Product code: SSC-022283
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1209459-93-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1209459-93-7 / 4-bromo-2-methylsulfonylpyridine

4-Bromo-2-(methylsulphonyl)pyridine | RefChem:519548 | 816-901-4

Standard CAS: 1209459-93-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1209459-93-7
Multi CAS
No
Molecular Formula
C6H6BrNO2S
Molecular Weight
236.090000
Exact Mass
234.930260
SMILES
CS(=O)(=O)C1=NC=CC(=C1)Br
InChI
InChI=1S/C6H6BrNO2S/c1-11(9,10)6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKey
YQTXDFHKOLQWSE-UHFFFAOYSA-N
Synonyms
4-Bromo-2-(methylsulphonyl)pyridine RefChem:519548 816-901-4 4-BROMO-2-(METHYLSULFONYL)PYRIDINE 4-bromo-2-methylsulfonylpyridine

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.05
TPSA
47.03

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.1
Consensus LogP
1.15
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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