2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

• ChemBase ID: 106121
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: OC1Cc2c(OC1c1cc(O)c(O)c(O)c1)cc(O)cc2O
• Canonical SMILES: Oc1cc2OC(c3cc(O)c(c(c3)O)O)C(Cc2c(c1)O)O
• InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
• InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• IUPAC Traditional name: epigallocatechin
• Synonyms: (-)-EPIGALLOCATECHIN

Database IDs

• CAS Number: 970-74-1
• PubChem SID: 162087665
• PubChem CID: 1249

CALCULATED PROPERTIES

• Acid pKa: 8.728533
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.4912869
• LogD (pH = 7.4): 1.4716134
• Log P: 1.4915417
• Molar Refractivity: 75.9806 cm^3
• Polarizability: 29.079527 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: KB5100000

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02199164

From green tea. Purity: >98% by HPLC.