2-Bromo-4-methylpyridine - CAS 4926-28-7

Catalog:	BB026674
Product Name:	2-Bromo-4-methylpyridine
CAS:	4926-28-7
Synonyms:	2-bromo-4-methylpyridine

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Computed Properties

IUPAC Name:	2-bromo-4-methylpyridine
Description:	An intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity.
Molecular Weight:	172.02
Molecular Formula:	C6H6BrN
Canonical SMILES:	CC1=CC(=NC=C1)Br
InChI:	InChI=1S/C6H6BrN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
InChI Key:	LSZMVESSGLHDJE-UHFFFAOYSA-N
Boiling Point:	87 °C (10 mmHg)
Purity:	98 %
Density:	1.545 g/cm³
MDL:	MFCD00082590
LogP:	2.15250

Publication Number	Title	Priority Date
CN-113480393-A	Method for preparing functionalized polysubstituted aromatic hydrocarbon through series reaction	20210616
CN-113336800-A	Metal organic complex and preparation method and application thereof	20210603
CN-112175006-A	Preparation method of pyridine diphenylphosphine derivative	20201110
CN-111559976-A	Synthetic method of heteroaryl thioether	20200529
WO-2021123291-A1	Oga inhibitor compounds	20191218

PMID	Publication Date	Title	Journal
22065292	20110901	Bis[3,5-difluoro-2-(4-methyl-pyridin-2-yl)phenyl-κC,N](picolinato-κN,O)iridium(III) chloro-form monosolvate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (10.87%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	74.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.96836
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.96836
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9