3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid - CAS 182415-24-3

Name: 3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB013981
Product Name:	3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid
CAS:	182415-24-3
Synonyms:	5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid; 5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

Technical Data

IUPAC Name:	5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
Description:	3-(2-Thienyl)-1H-pyrazole-5-carboxylic acid (CAS# 182415-24-3) is a useful research chemical.
Molecular Weight:	194.21
Molecular Formula:	C8H6N2O2S
Canonical SMILES:	C1=CSC(=C1)C2=CC(=NN2)C(=O)O
InChI:	InChI=1S/C8H6N2O2S/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
InChI Key:	DUDBNCNNJMOLCC-UHFFFAOYSA-N
Boiling Point:	509.4 °C at 760 mmHg
Melting Point:	226-227 °C
Purity:	95 %
Density:	1.514 g/cm³
Solubility:	20 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	Pale yellow.
MDL:	MFCD05170066
LogP:	1.83640

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

Publication Number	Title	Priority Date
AU-2008316895-A1	(1,4-diaza-bicyclo[3.2.2]non-6-en-4-yl)-heterocyclyl-methanone ligands for nicotinic acetylcholine receptors, useful for the treatment of disease	20071022
CA-2703163-A1	(1,4-diaza-bicyclo[3.2.2]non-6-en-4-yl)-heterocyclyl-methanone ligands for nicotinic acetylcholine receptors, useful for the treatment of disease	20071022
EP-2212321-A2	(1,4-diaza-bicyclo[3.2.2]non-6-en-4-yl)-heterocyclyl-methanone ligands for nicotinic acetylcholine receptors, useful for the treatment of disease	20071022
JP-2011500728-A	Nicotinic acetylcholine receptor (1,4-diaza-bicyclo [3.2.2] non-6-en-4-yl) -heterocyclyl-methanone ligand useful for the treatment of disease	20071022
KR-20100087172-A	(1,4-diaza-bicyclo [3.2.2] non-6-en-4-yl) -heterocyclyl-methanone ligands for nicotinic acetylcholine receptors useful in the treatment of diseases	20071022

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.01499861
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.01499861
Rotatable Bond Count:	2
Topological Polar Surface Area:	94.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5