2-Methylimidazole-4-carboxylic Acid - CAS 1457-58-5

Catalog:	BB010001
Product Name:	2-Methylimidazole-4-carboxylic Acid
CAS:	1457-58-5
Synonyms:	2-methyl-1H-imidazole-5-carboxylic acid; 2-methyl-1H-imidazole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-1H-imidazole-5-carboxylic acid
Description:	An intermediate for the preparation of heteroaryl oxadiazole derivative useful for the treatment of hyperproliferative and angiogenesis disorders.
Molecular Weight:	126.11
Molecular Formula:	C5H6N2O2
Canonical SMILES:	CC1=NC=C(N1)C(=O)O
InChI:	InChI=1S/C5H6N2O2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChI Key:	DTUIYOVMTFYCBZ-UHFFFAOYSA-N
Boiling Point:	475.8 ℃ at 760 mmHg
Density:	1.404 g/cm³
LogP:	0.41630

Publication Number	Title	Priority Date
JP-2019099630-A	Coating agent, method of producing coating agent and method of producing coating film	20171130
CN-111247135-A	Pyrimidine T-K/I-K-P inhibitor compound and application thereof	20171017
TW-201922735-A	Pyrimidine TBK/IKKÎµ inhibitor compound and use thereof	20171017
WO-2019079373-A1	PYRIMIDINE TBK / IKKÎµ INHIBITORY COMPOUNDS AND USES THEREOF	20171017
EP-3697772-A1	Pyrimidine tbk/ikk inhibitor compounds and uses thereof	20171017

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Related Functional Groups

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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:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.042927438
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	126.042927438
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3