1-Methylimidazole-4-carboxylic Acid - CAS 41716-18-1

Catalog:	BB024938
Product Name:	1-Methylimidazole-4-carboxylic Acid
CAS:	41716-18-1
Synonyms:	1-methyl-4-imidazolecarboxylic acid; 1-methylimidazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-methylimidazole-4-carboxylic acid
Description:	1-Methylimidazole-4-carboxylic Acid (CAS# 41716-18-1) is a useful research chemical.
Molecular Weight:	126.11
Molecular Formula:	C5H6N2O2
Canonical SMILES:	CN1C=C(N=C1)C(=O)O
InChI:	InChI=1S/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)
InChI Key:	WZTRQGJMMHMFGH-UHFFFAOYSA-N
Boiling Point:	399.1 °C at 760 mmHg
Density:	1.34 g/cm³
MDL:	MFCD02179560
LogP:	0.11830

Publication Number	Title	Priority Date
CN-112592485-A	Preparation of polyion liquid functionalized MOFs material and application of polyion liquid functionalized MOFs material in synthesis of isopulegol	20201204
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WO-2020160180-A1	Compounds and uses thereof	20190129

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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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	126.042927438
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1