2-hydroxy-2-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-indene-1,3-dione dihydrate

• ChemBase ID: 132626
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: c1ccc2c(c1)C(=O)C(C2=O)(C1(C(=O)c2ccccc2C1=O)O)O.O.O
• Canonical SMILES: O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2c(C1=O)cccc2.O.O
• InChI: InChI=1S/C18H10O6.2H2O/c19-13-9-5-1-2-6-10(9)14(20)17(13,23)18(24)15(21)11-7-3-4-8-12(11)16(18)22;;/h1-8,23-24H;2*1H2
• InChIKey: QIAIXVRAKYAOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1H-indene-1,3-dione dihydrate
• IUPAC Traditional name: hydrindantin dihydrate
• Synonyms: Hydrindantin hydrate; 2,2′,3,3,3′,3′-Hexahydroxy-2,2′-biindan-1,1′-dione; Hydrindantin dihydrate; 二水合茚烷锡; 还原茚三酮 二水合物; 还原茚满三酮 二水合物

Database IDs

• CAS Number: 5950-69-6
• EC Number: 227-713-1
• MDL Number: MFCD00149242
• Beilstein Number: 1895666
• PubChem SID: 24895494; 24878395; 162226903
• PubChem CID: 23216254

CALCULATED PROPERTIES

• Acid pKa: 9.477502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.95825833
• LogD (pH = 7.4): 0.95468825
• Log P: 0.95830405
• Molar Refractivity: 81.7648 cm^3
• Polarizability: 31.033634 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C (dec.); 258-259 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: for Stein-Moore-Chromatography
• Empirical Formula (Hill Notation): C18H10O6 · 2H2O; C18H14O8

DETAILS

Sigma Aldrich - H2003

Application
For photometric determination of amino acids and similar compounds.
Linkage
Reduced form of ninhydrin.