chempirical

Ozagrel

C13H12N2O2CAS 82571-53-7228.25 g/mol

Open in Covalent MOL file
OHONN
AlkeneCarboxylic acid

Properties

Molecular formula
C13H12N2O2
Molar mass
228.25 g/mol
Exact mass
228.0899 Da
Melting point
223–224 °C
logP
2.03Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
82571-53-7
SMILES
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey
SHZKQBHERIJWAO-AATRIKPKSA-N
InChI
InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+

Weigh it out

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

Names and synonyms

4 names
  • 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-
  • 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (E)-
  • (2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-2-propenoic acid
  • (E)-4-(1-Imidazoylmethyl)cinnamic acid

Work with Ozagrel

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

Ozagrel hydrochloride78712-43-393 % similar Ozagrel sodium130952-46-465 % similar 3-(4-Pyridinyl)-2-propenoic acid5337-79-154 % similar P-Phenylenediacrylic acid16323-43-653 % similar 1-Benzylimidazole4238-71-548 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-247 % similar P-Coumaric acid501-98-447 % similar P-Coumaric acid7400-08-047 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook