Methyl 1-Methylimidazole-5-carboxylate - CAS 17289-20-2

Catalog:	BB012868
Product Name:	Methyl 1-Methylimidazole-5-carboxylate
CAS:	17289-20-2
Synonyms:	3-methyl-4-imidazolecarboxylic acid methyl ester; methyl 3-methylimidazole-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-methylimidazole-4-carboxylate
Description:	Methyl 1-Methylimidazole-5-carboxylate (CAS# 17289-20-2) is a useful research chemical.
Molecular Weight:	140.14
Molecular Formula:	C6H8N2O2
Canonical SMILES:	CN1C=NC=C1C(=O)OC
InChI:	InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3
InChI Key:	AKDPLDCXQNEMCL-UHFFFAOYSA-N
Boiling Point:	68-70 °C / 0.2 mmHg
Density:	1.18 g/cm³
Appearance:	Powder
MDL:	MFCD01567300
LogP:	0.20670

Publication Number	Title	Priority Date
WO-2021138298-A1	Malt1 modulators and uses thereof	20191230
US-2021300912-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127302-A1	2-(1h-indole-3-carbonyl)-thiazole-4-carboxamide derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021106230-A1	Novel phenol compound or salt thereof	20191129
WO-2020085493-A1	Novel indazole compound or salt thereof	20181026

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Carbonyl Compounds

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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:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.058577502
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2