Methyl 4-bromopicolinate - CAS 29681-42-3

Catalog:	BB020271
Product Name:	Methyl 4-bromopicolinate
CAS:	29681-42-3
Synonyms:	4-bromo-2-pyridinecarboxylic acid methyl ester; methyl 4-bromopyridine-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromopyridine-2-carboxylate
Description:	Methyl 4-bromopicolinate (CAS# 29681-42-3) is a useful synthetic intermediate. It is used in the synthesis of biaryl mannoside FimH inhibitors for use in urinary infection treatment.
Molecular Weight:	216.03
Molecular Formula:	C7H6BrNO2
Canonical SMILES:	COC(=O)C1=NC=CC(=C1)Br
InChI:	InChI=1S/C7H6BrNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
InChI Key:	JZFLATQBIPILFS-UHFFFAOYSA-N
Boiling Point:	285.967 °C at 760 mmHg
Density:	1.58 g/cm³
MDL:	MFCD07374897
LogP:	1.63070

Publication Number	Title	Priority Date
WO-2021207186-A1	Cd38 inhibitors	20200407
CN-112812105-A	Aminopyridyloxypyrazole derivative and preparation method and application thereof	20200324
WO-2021130492-A1	Carboxy derivatives with antiinflammatory properties	20191223
US-2021198241-A1	Substituted tetrahydrofurans as modulators of sodium channels	20191206
WO-2021113627-A1	Substituted tetrahydrofurans as modulators of sodium channels	20191206

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.95819
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.95819
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7