7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-2,6-dione

• ChemBase ID: 102693
• Molecular Formular: C12H20Ba3O20P2
• Molecular Mass: 958.203722
• Monoisotopic Mass: 959.7180573
• SMILES: OC1COP(=O)(O[Ba]OC(=O)C(O)C(O)C1O)O[Ba]OP1(=O)OCC(O)C(O)C(O)C(O)C(=O)O[Ba]O1
• Canonical SMILES: OC1COP(=O)(O[Ba]OP2(=O)O[Ba]OC(=O)C(C(C(C(CO2)O)O)O)O)O[Ba]OC(=O)C(C(C1O)O)O
• InChI: InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;;3*+2/p-6
• InChIKey: AEYFRSCJFDBPKT-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-2,6-dione
• IUPAC Traditional name: 7,8,9,10-tetrahydroxy-2-({[(7,8,9,10-tetrahydroxy-2,6-dioxo-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecan-2-yl)oxy]bario}oxy)-1,3,5-trioxa-2$l^{5}-phospha-4-baracycloundecane-2,6-dione
• Synonyms: 6-PG-Ba; D-Gluconate 6-phosphate barium salt; 6-PHOSPHOGLUCONIC ACID BARIUM SALT

Database IDs

• CAS Number: 921-62-0
• EC Number: 213-069-9
• PubChem SID: 162091202
• PubChem CID: 44134895

CALCULATED PROPERTIES

• Acid pKa: 11.356443
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -4.9982004
• LogD (pH = 7.4): -4.998248
• Log P: -4.9982
• Molar Refractivity: 91.575 cm^3
• Polarizability: 57.575607 Å^3
• Polar Surface Area: 303.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02102641

Barium Salt
Purity: 90+%
White powder