1-(2-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid - CAS 1015845-77-8

Catalog:	BB000551
Product Name:	1-(2-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CAS:	1015845-77-8
Synonyms:	1-(2-methoxyphenyl)pyrazole-4-carboxylic acid

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Computed Properties

IUPAC Name:	1-(2-methoxyphenyl)pyrazole-4-carboxylic acid
Description:	1-(2-Methoxyphenyl)-1H-pyrazole-4-carboxylic acid (CAS# 1015845-77-8) is a useful research chemical.
Molecular Weight:	218.21
Molecular Formula:	C11H10N2O3
Canonical SMILES:	COC1=CC=CC=C1N2C=C(C=N2)C(=O)O
InChI:	InChI=1S/C11H10N2O3/c1-16-10-5-3-2-4-9(10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
InChI Key:	GETIPSHEOZTBRP-UHFFFAOYSA-N
Purity:	95 %
MDL:	MFCD05864512
LogP:	1.57910

Publication Number	Title	Priority Date
US-2013150356-A1	Acyl Piperazine Derivatives as TTX-S Blockers	20100809
US-8999974-B2	Acyl piperazine derivatives as TTX-S blockers	20100809
WO-2012020567-A1	Acyl piperazine derivatives as ttx-s blockers	20100809
US-2012232052-A1	Aryl carboxamide derivatives as ttx-s blockers	20091116
US-9051296-B2	Aryl carboxamide derivatives as TTX-S blockers	20091116

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	260
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.06914219
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.06914219
Rotatable Bond Count:	3
Topological Polar Surface Area:	64.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4