1-Methyl-1H-imidazole-4,5-dicarboxylic acid

C₆H₆N₂O₄CAS 19485-38-2170.12 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₆N₂O₄
Molar mass: 170.12 g/mol
Exact mass: 170.0328 Da
Melting point: 262–263 °C
logP: -0.18Crippen estimate
Polar surface area: 92.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19485-38-2

SMILES

Cn1cnc(C(=O)O)c1C(=O)O

InChIKey

YARDQACXPOQDMO-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

1H-Imidazole-4,5-dicarboxylic acid, 1-methyl-
Imidazole-4,5-dicarboxylic acid, 1-methyl-
1-Methylimidazole-4,5-dicarboxylic acid
1-Methyl-4,5-dicarboxyimidazole
IEM 1573
4,5-Dicarboxy-N-methylimidazole
1-Methy-4,5-imidazoledicarboxylic acid

Work with 1-Methyl-1H-imidazole-4,5-dicarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Methyl-1H-imidazole-2-carboxylic acid20485-43-249 % similar 1-Methyl-1H-imidazole-5-carboxylic acid41806-40-049 % similar 2,3-Pyrazinedicarboxylic acid89-01-047 % similar 1-Methyl-1H-imidazole-4-carboxylic acid41716-18-144 % similar 3-Methylpyrazine-2-carboxylic acid41110-28-543 % similar 1-Methyl-1H-pyrrole-2-carboxylic acid6973-60-042 % similar 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid75092-30-741 % similar 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-6-methyl-3-nitro-2-pyridone4966-90-9 Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate6153-44-2

Elsewhere

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