4,5-Diamino-2-(trifluoromethyl)pyridine - CAS 438564-37-5

Catalog:	BB025484
Product Name:	4,5-Diamino-2-(trifluoromethyl)pyridine
CAS:	438564-37-5
Synonyms:	6-(trifluoromethyl)pyridine-3,4-diamine; 6-(trifluoromethyl)pyridine-3,4-diamine

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	6-(trifluoromethyl)pyridine-3,4-diamine
Description:	4,5-Diamino-2-(trifluoromethyl)pyridine (CAS# 438564-37-5) is a useful research chemical.
Molecular Weight:	177.13
Molecular Formula:	C6H6F3N3
Canonical SMILES:	C1=C(C(=CN=C1C(F)(F)F)N)N
InChI:	InChI=1S/C6H6F3N3/c7-6(8,9)5-1-3(10)4(11)2-12-5/h1-2H,11H2,(H2,10,12)
InChI Key:	ZXYMLNXDEYTMJX-UHFFFAOYSA-N
Boiling Point:	324.161 °C at 760 mmHg
Density:	1.467 g/cm³
LogP:	2.42720

Publication Number	Title	Priority Date
US-2020039979-A1	Substituted-3H-imidazo[4,5-c]pyridine and 1H-pyrrolo[2,3-c]pyridine series of novel Ectonucleotide Pyrophosphatase/Phosphodiesterase-1 (ENPP1) and Stimulator for Interferon Genes (STING) modulators as cancer immunotherapeutics	20180801
WO-2020028724-A1	Substituted-3h-imidazo[4,5-c]pyridine and 1h-pyrrolo[2,3-c]pyridine series of novel ectonucleotide pyrophosphatase/phosphodiesterase-1 (enpp1) and stimulator for interferon genes (sting) modulators as cancer immunotherapeutics	20180801
CN-112996496-A	substituted-3H-imidazo [4,5-c ] pyridines and 1H-pyrrolo [2,3-c ] pyridines as novel ectonucleotide pyrophosphatase/phosphodiesterase-1 (ENPP1) and interferon gene Stimulator (STING) modulators for cancer immunotherapy	20180801
EP-3829561-A1	Substituted-3h-imidazo[4,5-c]pyridine and 1h pyrrolo[2,3-c]pyridine series of novel ectonucleotide pyrophosphatase/phosphodiesterase-1 (enpp1) and stimulator for interferon genes (sting) modulators as cancer immunotherapeutics	20180801
US-11142524-B2	Substituted-3H-imidazo[4,5-c]pyridine and 1H-pyrrolo[2,3-c]pyridine series of novel Ectonucleotide Pyrophosphatase/Phosphodiesterase-1 (ENPP1) and stimulator for interferon genes (STING) modulators as cancer immunotherapeutics	20180801

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Related Functional Groups

Amines and Anilines

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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:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.05138169
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	177.05138169
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4