hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol

• ChemBase ID: 131916
• Molecular Formular: C6H10O8
• Molecular Mass: 210.1388
• Monoisotopic Mass: 210.03756728
• SMILES: C1(C(OC2C(O1)OC(C(O2)O)O)O)O
• Canonical SMILES: OC1OC2OC(O)C(OC2OC1O)O
• InChI: InChI=1S/C6H10O8/c7-1-2(8)12-6-5(11-1)13-3(9)4(10)14-6/h1-10H
• InChIKey: BDSPTFQIOAEIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol
• IUPAC Traditional name: hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol
• Synonyms: Ethanedial trimer dihydrate; hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine-2,3,6,7-tetrol; Hexahydro[1,4]dioxino[2,3-b]-1,4-dioxin-2,3,6,7-tetrol; Glyoxal trimer dihydrate; 乙二醛; 乙二醛三聚物 二水合物

Database IDs

• CAS Number: 4405-13-4
• EC Number: 224-551-3
• MDL Number: MFCD00010556
• Beilstein Number: 3542160
• PubChem SID: 24873389; 24895225; 162226193
• PubChem CID: 92988

CALCULATED PROPERTIES

• Acid pKa: 9.997292
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1645805
• LogD (pH = 7.4): -1.1656625
• Log P: -1.1645666
• Molar Refractivity: 35.7998 cm^3
• Polarizability: 16.134258 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -5.901

Safety Information

• RTECS: JH5380000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; ≥95% (T); ≥97%; 95%
• Linear Formula: (HC(O)C(O)H)3 · 2H2O

DETAILS

Sigma Aldrich - G5754

Other Notes
这种形式的乙二醛是由 3mol 乙二醛 和 2mol 水组成的相对稳定的溶液。
Application
Reactant involved in the synthesis of:
• Aza-analogs of 1,4-naphthoquinones as effectors of plasmodial thioredoxin and glutathione reductase1
• Substituted side-bridged cyclam derivatives2
• Furandicarboxylic acid di-methyl ester derivatives3

Sigma Aldrich - 50655

Other Notes
This form of glyoxal is composed of 3 moles of glyoxal and 2 moles of water in a relatively stable configuration.
Application
Reactant involved in the synthesis of:
• Aza-analogs of 1,4-naphthoquinones as effectors of plasmodial thioredoxin and glutathione reductase1
• Substituted side-bridged cyclam derivatives2
• Furandicarboxylic acid di-methyl ester derivatives3