809721

Sodium tauroursodeoxycholate-2,2,4,4-d₄

≥98 atom % D, ≥98% (CP)

• Synonym(s): Tauroursodeoxycholic-2,2,4,4-d₄ acid sodium salt
• Empirical Formula (Hill Notation): C₂₆D₄H₄₀NaNO₆S
• Molecular Weight: 525.71
• UNSPSC Code: 12352106
• PubChem Substance ID: 329769182
• NACRES: NA.12

Properties

• isotopic purity: ≥98 atom % D
• Quality Level: 200
• assay: ≥98% (CP)
• form: powder
• technique(s): mass spectrometry (MS): suitable
• mass shift: M+4
• storage temp.: −20°C
• SMILES string: C[C@H](CCC(NCCS([O-])(=O)=O)=O)[C@H]1CCC2[C@]3([H])[C@@H](O)C[C@]4([H])C([2H])([2H])[C@H](O)C([2H])([2H])C[C@]4(C)[C@@]3([H])CC[C@@]21C.[Na+]
• InChI: 1S/C26H45NO6S.Na/c1-15(4-7-23(30)27-10-11-34(31,32)33)19-5-6-20-24(19)16(2)12-21-25(20)22(29)14-17-13-18(28)8-9-26(17,21)3;/h15-22,24-25,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t15-,16-,17?,18-,19?,20?,21?,22+,24?,25?,26+;/m1./s1/i8D2,13D2;
• InChI key: WRYMNPNETXBBEN-GJDYHZDRSA-M

Safety Information

• Storage Class: 11 - Combustible Solids
• wgk_germany: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable