chempirical

Ozagrel hydrochloride

C13H13ClN2O2CAS 78712-43-3264.71 g/mol

Open in Covalent MOL file
HClOHONN
AlkeneCarboxylic acid

Properties

Molecular formula
C13H13ClN2O2
Molar mass
264.71 g/mol
Exact mass
264.0666 Da
Melting point
214–217 °C
logP
2.45Crippen 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
78712-43-3
SMILES
Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey
CWKFWBJJNNPGAM-IPZCTEOASA-N
InChI
InChI=1S/C13H12N2O2.ClH/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);1H/b6-5+;

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

Names and synonyms

5 names
  • 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, hydrochloride (1:1), (2E)-
  • 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, monohydrochloride, (E)-
  • 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, monohydrochloride, (2E)-
  • OKY 046
  • Xanbon

Work with Ozagrel hydrochloride

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

Ozagrel82571-53-793 % similar Ozagrel sodium130952-46-461 % similar 3-(4-Pyridinyl)-2-propenoic acid5337-79-150 % similar 3-(4-Aminophenyl)acrylic acid hydrochloride54057-95-349 % similar P-Phenylenediacrylic acid16323-43-649 % similar 1-Benzylimidazole4238-71-544 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-243 % similar P-Coumaric acid501-98-443 % similar

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

Elsewhere

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