Urocanic acid

C₆H₆N₂O₂CAS 104-98-3138.13 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₆H₆N₂O₂
Molar mass: 138.13 g/mol
Exact mass: 138.0429 Da
Melting point: 225 °C
logP: 0.51Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Identifiers

CAS number

104-98-3

SMILES

O=C(O)C=Cc1cnc[nH]1

InChIKey

LOIYMIARKYCTBW-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)

Weigh it out

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

Names and synonyms

11 names

2-Propenoic acid, 3-(1H-imidazol-5-yl)-
Imidazole-4-acrylic acid
2-Propenoic acid, 3-(1H-imidazol-4-yl)-
3-(1H-Imidazol-5-yl)-2-propenoic acid
Urocaninic acid
5-Imidazoleacrylic acid
3-(1H-Imidazol-4-yl)acrylic acid
3-(4-Imidazolyl)acrylic acid
NSC 66357
3-(1H-Imidazol-4-yl)-2-propenoic acid
4-Imidazolylacrylic acid

Work with Urocanic 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

3-(4-Pyridinyl)-2-propenoic acid5337-79-147 % similar 3-(3-Pyridinyl)-2-propenoic acid1126-74-546 % similar trans-3-(3-Pyridyl)acrylic acid19337-97-446 % similar P-Phenylenediacrylic acid16323-43-645 % similar Imidazole-4-carboxaldehyde3034-50-245 % similar 1H-Imidazole-5-acetic acid645-65-842 % similar 1H-Imidazole-5-carboxylic acid1072-84-042 % similar Cinnamic acid140-10-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitroaniline100-01-6 4-Aminopicolinic acid100047-36-7 Benzoquinone dioxime105-11-3 5-Methyl-2-nitropyridine1074-38-0 2-Aminopyridine-4-carboxylic acid13362-28-2 2-Methyl-4-nitropyridine13508-96-8 2-Methyl-4-pyrimidinecarboxylic acid13627-49-1 3-Aminopicolinic acid1462-86-8

Elsewhere

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