disodium (1S,4R,5R,8S,11R,12R)-3,6,10,13-tetraoxo-2,7,9,14,15,16,17,18-octaoxa-1,8-distibapentacyclo[10.2.1.11,4.15,8.18,11]octadecane-1,8-diuide

• ChemBase ID: 295259
• Molecular Formular: C8H4Na2O12Sb2
• Molecular Mass: 581.6097
• Monoisotopic Mass: 579.75744413
• SMILES: O=C1O[Sb@@-]23O[C@@H]1[C@@H]1O[Sb@@-]4(OC1=O)OC(=O)[C@@H]([C@H](O2)C(=O)O3)O4.[Na+].[Na+]
• Canonical SMILES: O=C1O[Sb@-]23O[C@@H]1[C@@H]1O[Sb@@-]4(OC1=O)OC(=O)[C@@H]([C@H](O3)C(=O)O2)O4.[Na+].[Na+]
• InChI: InChI=1S/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4/t2*1-,2?;;;;/m11..../s1
• InChIKey: UZVPADYOEPQJSP-HSCDOKNESA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (1S,4R,5R,8S,11R,12R)-3,6,10,13-tetraoxo-2,7,9,14,15,16,17,18-octaoxa-1,8-distibapentacyclo[10.2.1.1^1,^4.1^5,^8.1^8,^1^1]octadecane-1,8-diuide
• IUPAC Traditional name: disodium (1S,4R,5R,8S,11R,12R)-3,6,10,13-tetraoxo-2,7,9,14,15,16,17,18-octaoxa-1,8-distibapentacyclo[10.2.1.1^1,^4.1^5,^8.1^8,^1^1]octadecane-1,8-diuide
• Synonyms: Sodium antimonyl L-tartrate; L-酒石酸锑钠

Database IDs

• CAS Number: 34521-09-0
• EC Number: 252-070-9
• MDL Number: MFCD00065402
• Merck Index: 14702
• PubChem SID: 180680790
• PubChem CID: 73995019

CALCULATED PROPERTIES

• Acid pKa: 11.71152
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.9143997
• LogD (pH = 7.4): 1.9143788
• Log P: -0.1856
• Molar Refractivity: 43.8588 cm^3
• Polarizability: 30.951506 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CC8050000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN1549
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-51/53
• Safety Statements: 9-36-57-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H331-H302-H411-H401
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: 98+%