Pyrazinecarboxylic acid - CAS 98-97-5

Catalog:	BB042237
Product Name:	Pyrazinecarboxylic acid
CAS:	98-97-5
Synonyms:	pyrazine-2-carboxylic acid

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	pyrazine-2-carboxylic acid
Description:	Pyrazinecarboxylic acid (CAS# 98-97-5) is used in the synthesis of neurokinin-2-receptor antagonists for treatment of various respiratory, gastrointestinal and CNS disease.
Molecular Weight:	124.10
Molecular Formula:	C5H4N2O2
Canonical SMILES:	C1=CN=C(C=N1)C(=O)O
InChI:	InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
InChI Key:	NIPZZXUFJPQHNH-UHFFFAOYSA-N
Boiling Point:	313.1 °C at 760 mmHg
Purity:	97.0 %
Density:	1.403 g/cm³
Appearance:	White solid
MDL:	MFCD00006130
LogP:	0.17480

Publication Number	Title	Priority Date
US-2016168100-A1	Anti-hiv compounds	20141215
US-2016096827-A1	Tank-binding kinase inhibitor compounds	20140926
WO-2015195950-A1	Lmp7 inhibitors	20140620
US-2015279654-A1	Treating solution for electronic parts, and process for producing electronic parts	20140329
US-2015273013-A1	Agonists of guanylate cyclase useful for the treatment of gastrointestinal disorders, inflammation, cancer and other disorders	20140325

PMID	Publication Date	Title	Journal
28425350	20180401	Metabolomics approach discriminates toxicity index of pyrazinamide and its metabolic products, pyrazinoic acid and 5-hydroxy pyrazinoic acid	Human & experimental toxicology
27449999	20160701	Antimycobacterial activity of pyrazinoate prodrugs in replicating and non-replicating Mycobacterium tuberculosis	Tuberculosis (Edinburgh, Scotland)
24333643	20140312	Salicylanilide pyrazinoates inhibit in vitro multidrug-resistant Mycobacterium tuberculosis strains, atypical mycobacteria and isocitrate lyase	European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
22372927	20120801	A new approach for pyrazinamide susceptibility testing in Mycobacterium tuberculosis	Microbial drug resistance (Larchmont, N.Y.)
22455352	20120701	Ubiquitin-proteasome system inhibitors and AMPK regulation in hepatic cold ischaemia and reperfusion injury: possible mechanisms	Clinical science (London, England : 1979)

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Related Functional Groups

Carbonyl Compounds

[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[108397-75-7]
2,4,6-Trimethylpyrimidine-5-carboxylic Acid
[151585-93-2]
2-Amino-6-fluorobenzaldehyde

Pyrazines

[41270-65-9]
2-Chloro-3-phenylpyrazine
[273-94-9]
1H-Imidazo[4,5-b]pyrazine
[155206-39-6]
1-Methyloctahydropyrrolo[1,2-a]pyrazine
[94777-52-3]
1-(2-Pyrazinyl)ethanol
[1350925-21-1]
6-Chloropyrido[2,3-b]pyrazin-3(4H)-one
[109838-85-9]
(R)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine

GHS Hazard Statement:	H302 (33.33%): 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

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.027277375
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	124.027277375
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1