Sodium danshensu

C₉H₉NaO₅CAS 67920-52-9220.16 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Phenol

Properties

Molecular formula: C₉H₉NaO₅
Molar mass: 220.16 g/mol
Exact mass: 220.0348 Da
logP: -4.24Crippen estimate
Polar surface area: 100.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3

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

67920-52-9

SMILES

C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]

InChIKey

ZMMKVDBZTXUHFO-UHFFFAOYSA-M

InChI

InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1

Weigh it out

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

Work with Sodium danshensu

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.

Danshensu76822-21-4Free acid, defined stereoisomer

Similar compounds

D-Dopa5796-17-846 % similar DOPA59-92-746 % similar Dl-dopa63-84-346 % similar Nordihydroguaiaretic acid500-38-944 % similar Sodium α-hydroxybutyrate5094-24-644 % similar L-Hydroxysuccinic acid disodium salt138-09-043 % similar Sodium malate22798-10-343 % similar N-Methyldopa53663-27-743 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook