chempirical

2-(1H-Imidazol-1-yl)benzoic acid

C10H8N2O2CAS 159589-67-0188.19 g/mol

Open in Covalent MOL file
OOHNN
Carboxylic acid

Properties

Molecular formula
C10H8N2O2
Molar mass
188.19 g/mol
Exact mass
188.0586 Da
logP
1.57Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
159589-67-0
SMILES
C1=CC=C(C(=C1)C(=O)O)N2C=CN=C2
InChIKey
JLUJWVALPVZBOU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,(H,13,14)

Weigh it out

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

Work with 2-(1H-Imidazol-1-yl)benzoic 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

2-(1H-Pyrrol-1-yl)benzoic acid10333-68-366 % similar 2-(1H-Pyrazol-1-yl)benzoic acid55317-53-857 % similar 1-(2-Chlorophenyl)imidazole51581-50-149 % similar Phthalic acid88-99-348 % similar Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-445 % similar TRIM25371-96-445 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-645 % similar Diphenic acid482-05-344 % similar

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

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 4-(1H-Imidazol-2-yl)benzoic Acid108035-45-6 3-(1H-Imidazol-1-yl)benzoic acid108035-47-8 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-2 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-5 3-(4-Hydroxyphenyl)-2(1H)-pyrazinone126247-63-0 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-0 4-(1-Imidazolyl)benzoic Acid17616-04-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook