Trisodium (4S)-2-[6-(phosphonatooxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

Base Information

• Chemical Name: Trisodium (4S)-2-[6-(phosphonatooxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• CAS No.: 145613-12-3
• Molecular Formula: C11H6N2O6PS2^.3Na
• Molecular Weight: 426.25
• DSSTox Substance ID: DTXSID20576373
• Mol file: 145613-12-3.mol

Synonyms:145613-12-3;Trisodium (4S)-2-[6-(phosphonatooxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;trisodium;(4S)-2-(6-phosphonatooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate;D-Luciferin 6'-O-phosphate trisodium salt;DTXSID20576373;AKOS024418730;D-Luciferin 6'-O-phosphate trisodium salt, lyophilized powder

Chemical Property of Trisodium (4S)-2-[6-(phosphonatooxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

Chemical Property:

• Appearance/Colour: lyophilized powder
• PSA: 201.15000
• LogP: 0.69170
• Storage Temp.: −20°C
• Solubility.: H2O: 10 mg/mL, clear, yellow
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 425.90979811
• Heavy Atom Count: 25
• Complexity: 524

Purity/Quality:

99% ^*data from raw suppliers

D-Luciferin 6′-O-phosphate trisodium salt lyophilized powder ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)OP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• Isomeric SMILES: C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+]