Ozagrel sodium

C₁₃H₁₁N₂NaO₂CAS 189224-26-8250.23 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₁₃H₁₁N₂NaO₂
Molar mass: 250.23 g/mol
Exact mass: 250.0718 Da
logP: -2.30Crippen estimate
Polar surface area: 58.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

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

189224-26-8

SMILES

C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)[O-].[Na+]

InChIKey

NCNYJCOBUTXCBR-IPZCTEOASA-M

InChI

InChI=1S/C13H12N2O2.Na/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);/q;+1/p-1/b6-5+;

Weigh it out

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

Work with Ozagrel sodium

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ozagrel82571-53-7Free acid Ozagrel hydrochloride78712-43-3Salt Ozagrel sodium130952-46-4

Similar compounds

1,4-Bis(imidazole-L-ylmethyl)benzene56643-83-551 % similar Sodium cinnamate538-42-149 % similar 1-Benzylimidazole4238-71-544 % similar Potassium cinnamate16089-48-843 % similar Sodium ferulate24276-84-438 % similar Disodium fumarate17013-01-333 % similar Disodium maleate371-47-133 % similar 1H-Imidazole-1-acetic acid22884-10-232 % similar

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

Elsewhere

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