Methyl 6-Bromo-5-fluoronicotinate - CAS 1214336-88-5

Catalog:	BB005147
Product Name:	Methyl 6-Bromo-5-fluoronicotinate
CAS:	1214336-88-5
Synonyms:	6-bromo-5-fluoro-3-pyridinecarboxylic acid methyl ester; methyl 6-bromo-5-fluoropyridine-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 6-bromo-5-fluoropyridine-3-carboxylate
Description:	Methyl 6-Bromo-5-fluoronicotinate (CAS# 1214336-88-5) is a useful research chemical.
Molecular Weight:	234.02
Molecular Formula:	C7H5BrFNO2
Canonical SMILES:	COC(=O)C1=CC(=C(N=C1)Br)F
InChI:	InChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
InChI Key:	PXHKAVXJQLVUBI-UHFFFAOYSA-N
Solubility:	Slightly soluble in water.
Appearance:	Solid
Storage:	Keep in dark place, Inert atmosphere, Store in freezer, under -20 °C
LogP:	1.76980

Publication Number	Title	Priority Date
CN-113072476-A	ROR gamma t inhibitor and preparation method and application thereof	20200106
WO-2021139599-A1	RORÎ³T INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF	20200106
WO-2021067859-A1	5-fluoronicotinamide derivatives and uses thereof	20191003
WO-2020207941-A1	Heterocyclic compounds as inhibitors of monoacylglycerol lipase (magl)	20190409
TW-202104236-A	New heterocyclic compounds	20190409

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GHS Hazard Statement:	H302 (100%): 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:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	232.94877
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	232.94877
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8