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5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic Acid

5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic Acid - CAS 796090-31-8

Catalog:	BB036384
Product Name:	5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic Acid
CAS:	796090-31-8
Synonyms:	5-chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid; 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
Description:	5-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic Acid, used as model substrates for regioexhaustive functionalization.
Molecular Weight:	225.55
Molecular Formula:	C7H3ClF3NO2
Canonical SMILES:	C1=C(C(=CN=C1C(=O)O)Cl)C(F)(F)F
InChI:	InChI=1S/C7H3ClF3NO2/c8-4-2-12-5(6(13)14)1-3(4)7(9,10)11/h1-2H,(H,13,14)
InChI Key:	ZUECDOBROYTMSJ-UHFFFAOYSA-N
LogP:	2.45200

Publication Number	Title	Priority Date
WO-2020021064-A1	Substituted quinazolinone derivatives and their use as positive allosteric modulators of mglur4	20180726
AU-2019309448-A1	Substituted quinazolinone derivatives and their use as positive allosteric modulators of mGluR4	20180726
CA-3102326-A1	Substituted quinazolinone derivatives and their use as positive allosteric modulators of mglur4	20180726
CN-112566906-A	Substituted quinazolinone derivatives and their use as positive allosteric modulators of MGLUR4	20180726
EP-3827001-A1	Substituted quinazolinone derivatives and their use as positive allosteric modulators of mglur4	20180726

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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, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.9804405
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.9804405
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2