{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phosphonic acid barium dihydride

• ChemBase ID: 134238
• Molecular Formular: C12H23BaO14P
• Molecular Mass: 559.603381
• Monoisotopic Mass: 559.98778905
• SMILES: C(C1C(C(C(C(O1)OC1C(OC(C(C1O)O)OP(=O)(O)O)CO)O)O)O)O.[Ba]
• Canonical SMILES: OCC1OC(OP(=O)(O)O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O.[Ba]
• InChI: InChI=1S/C12H23O14P.Ba/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22;/h3-19H,1-2H2,(H2,20,21,22)
• InChIKey: FHDYGKLFAARMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phosphonic acid barium dihydride
• IUPAC Traditional name: [3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxyphosphonic acid barium dihydride
• Synonyms: α-Lactose 1-phosphate barium salt

Database IDs

• CAS Number: 103404-65-5
• MDL Number: MFCD00057488
• PubChem SID: 24896526; 162228515
• PubChem CID: 16219600

CALCULATED PROPERTIES

• Acid pKa: 1.1553328
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -7.274293
• LogD (pH = 7.4): -8.385295
• Log P: -4.826941
• Molar Refractivity: 79.2096 cm^3
• Polarizability: 33.588593 Å^3
• Polar Surface Area: 236.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C