5-(Trifluoromethyl)pyridine-2-carboxylic acid - CAS 80194-69-0

Catalog:	BB036473
Product Name:	5-(Trifluoromethyl)pyridine-2-carboxylic acid
CAS:	80194-69-0
Synonyms:	5-(trifluoromethyl)pyridine-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)pyridine-2-carboxylic acid
Description:	5-(Trifluoromethyl)pyridine-2-carboxylic acid (CAS# 80194-69-0) is an intermediate used in the synthesis of β-secretase (BACE) inhibitors.
Molecular Weight:	191.11
Molecular Formula:	C7H4F3NO2
Canonical SMILES:	C1=CC(=NC=C1C(F)(F)F)C(=O)O
InChI:	InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
InChI Key:	NJHGVAYLDHROPT-UHFFFAOYSA-N
Boiling Point:	273.738 °C at 760 mmHg
Density:	1.485 g/cm³
MDL:	MFCD04113632
LogP:	1.79860

Publication Number	Title	Priority Date
CN-111162313-A	Polymer electrolyte and lithium ion battery	20191223
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CN-112654605-A	Bridged heterocyclic group substituted pyrimidine compound and preparation method and medical application thereof	20190809
WO-2021027647-A1	Bridged heterocyclyl-substituted pyrimidine compound, preparation method therefor, and pharmaceutical use thereof	20190809
WO-2020264499-A1	Irak degraders and uses thereof	20190628

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Related Functional Groups

Pyridines

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2-Amino-4,5-dibromopyridine
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3-Allyl-5-methyl-1H-pyrrolo[2,3-b]pyridine
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	204
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.01941286
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.01941286
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6