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3-Bromo-5-methylpyridine

3-Bromo-5-methylpyridine structure

CAS No:
3430-16-8
Formula:
C6H6BrN
Chemical Name:
3-Bromo-5-methylpyridine
Synonyms:
Pyridine,3-bromo-5-methyl-;3-Picoline,5-bromo-;3-Bromo-5-methylpyridine;5-Bromo-3-methylpyridine;5-Bromo-3-picoline
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Light yellow liquid

3-Bromo-5-methylpyridine Basic Attributes

Molecular Weight：

172.025

Exact Mass：

172.02

DSSTox ID：

DTXSID40355844

HScode：

2933399090

Characteristics

PSA：

12.9

XLogP3：

1.9

Appearance：

Light yellow liquid

Density：

1.5±0.1 g/cm3

Melting Point：

16.5-16.7 °C

Boiling Point：

197.4°C at 760 mmHg

Flash Point：

73.2±21.8 °C

Refractive Index：

1.553

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

hazard class code：

R22;R41

safety instructions：

S26-S39

Marks：

Xn:Harmful

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H302-H318

GHS Classification：

|Danger|H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 45 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Bromo-5-methylpyridine Use and Manufacturing

Methods of Manufacturing

Add cesium carbonate (1. 38 g, 4. 22 mmol), trimethylboroxine (0. 2 mL, 1. 47 mmol) and tetrakis (triphenylphosphine) palladium (0) (0. 488 g, 0. 42 mmol) to a solution of 3, 5-dibromopyridine (1. 0 g, 4. 22 mmol) in 9 : 1 dioxane : water (10 mL) and stir under nitrogen at 110 °C for 16 h. Add more trimethylboroxine (0. 2 mL, 1. 47 mmol) and stir at 100 °C for an additional 16 h. Cool the reaction mixture to room temperature, filter through diatomaceous earth, and wash with ethyl acetate. Concentrate the filtrate and purify the residue by silica gel chromatography, eluting with 80 : 20 hexane : ethyl acetate, to give the title compound as a colorless oil (0. 654 g, 90percent). 1H NMR (300 MHz, Cd13) 8 2. 34 (s, 3 H), 7. 66 (s, 1 H), 8. 36 (s, 1 H), 8. 49 (s, 1 H). GC-MS (EI) : m/z= 171. 0, 173. 0 [M].General procedure: Pd(OAc)

Uses

5-Bromo-3-picoline is an intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity

Computed Properties

Molecular Weight:172.02
XLogP3:1.9
Hydrogen Bond Acceptor Count:1
Exact Mass:170.96836
Monoisotopic Mass:170.96836
Topological Polar Surface Area:12.9
Heavy Atom Count:8
Complexity:74.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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