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

• ChemBase ID: 106119
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: OC1Cc2c(OC1c1ccc(O)c(O)c1)cc(O)cc2O
• Canonical SMILES: Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O
• InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
• InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• IUPAC Traditional name: (-)-catechol
• Synonyms: (-)-EPICATECIN; (-)-CATECHIN

Database IDs

• CAS Number: 18829-70-4; 490-46-0
• EC Number: 242-611-7; 207-710-1
• PubChem SID: 162094229
• PubChem CID: 1203

CALCULATED PROPERTIES

• Acid pKa: 9.004574
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7949721
• LogD (pH = 7.4): 1.784451
• Log P: 1.795107
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.420568 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KB3745000

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02199140

Purity: >98% by HPLC

MP Biomedicals - 02199141

>98% Purity by HPLC