2,4-Difluoronicotinic Acid - CAS 849937-90-2

Catalog:	BB037395
Product Name:	2,4-Difluoronicotinic Acid
CAS:	849937-90-2
Synonyms:	2,4-difluoro-3-pyridinecarboxylic acid; 2,4-difluoropyridine-3-carboxylic acid

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Computed Properties

IUPAC Name:	2,4-difluoropyridine-3-carboxylic acid
Description:	2,4-Difluoronicotinic Acid (CAS# 849937-90-2) is a useful research chemical.
Molecular Weight:	159.09
Molecular Formula:	C6H3F2NO2
Canonical SMILES:	C1=CN=C(C(=C1F)C(=O)O)F
InChI:	InChI=1S/C6H3F2NO2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H,10,11)
InChI Key:	AXAJZJNPIWNZAE-UHFFFAOYSA-N
LogP:	1.05800

Publication Number	Title	Priority Date
WO-2018112840-A1	6, 5-fused heteroaryl piperidine ether allosteric modulators of the m4 muscarinic acetylcholine receptor	20161222
WO-2018112842-A1	6,6-fused heteroaryl piperidine ether allosteric modulators of m4 muscarinic acetylcholine receptor	20161222
WO-2018112843-A1	Heteroaryl piperidine ether allosteric modulators of the m4 muscarinic acetylcholine receptor	20161222
WO-2017107087-A1	6, 7-dihydro-5h-pyrrolo [3, 4-b] pyridin-5-oneallosteric modulators of the m4 muscarinic acetylcholine receptor	20151223
WO-2012131037-A1	Radiolabelled flumazenil derivatives	20110331

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.01318466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	159.01318466
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9