5-Bromo-2-ethynylpyridine - CAS 111770-86-6

Catalog:	BB002799
Product Name:	5-Bromo-2-ethynylpyridine
CAS:	111770-86-6
Synonyms:	5-bromo-2-ethynylpyridine; 5-bromo-2-ethynylpyridine

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2-ethynylpyridine
Description:	5-Bromo-2-ethynylpyridine (CAS# 111770-86-6) is used in the synthesis of anti-infective agents for the treatment of infectious diseases.
Molecular Weight:	182.02
Molecular Formula:	C7H4BrN
Canonical SMILES:	C#CC1=NC=C(C=C1)Br
InChI:	InChI=1S/C7H4BrN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
InChI Key:	VGLAJERHBBEPQP-UHFFFAOYSA-N
Boiling Point:	212.1 °C at 760 mmHg
Density:	1.6 g/cm³
Appearance:	White -pale reddish yellow crystal powder
LogP:	1.82540

Publication Number	Title	Priority Date
EP-2931734-A1	Novel glucokinase activator compounds, compositions containing such compounds, and methods of treatment	20121217
US-2015336991-A1	Novel glucokinase activator compounds, compositions containing such compounds, and methods of treatment	20121217
US-9453038-B2	Glucokinase activator compounds, compositions containing such compounds, and methods of treatment	20121217
WO-2014099578-A1	Novel glucokinase activator compounds, compositions containing such compounds, and methods of treatment	20121217
EP-2931734-B1	Novel glucokinase activator compounds, compositions containing such compounds, and methods of treatment	20121217

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.95271
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.95271
Rotatable Bond Count:	1
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8