2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one hydrate

• ChemBase ID: 119201
• Molecular Formular: C15H12O8
• Molecular Mass: 320.25098
• Monoisotopic Mass: 320.05321734
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(cc1)O)O)O.O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O
• InChI: InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2
• InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one hydrate
• IUPAC Traditional name: quercetin hydrate
• Synonyms: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one hydrate; Quercetin hydrate; 槲皮素 水合物

Database IDs

• CAS Number: 849061-97-8
• EC Number: 204-187-1
• MDL Number: MFCD03847906
• PubChem SID: 162107415; 24860506
• PubChem CID: 16212154

CALCULATED PROPERTIES

• Acid pKa: 6.440174
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.109415
• LogD (pH = 7.4): 1.1357958
• Log P: 2.1562994
• Molar Refractivity: 76.8622 cm^3
• Polarizability: 28.418238 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95%
• Salt Data: H2O
• Empirical Formula (Hill Notation): C15H10O7 · xH2O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 337951

Packaging
25, 100 g in poly bottle