1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 146181
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: COc1cc(c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)OC
• InChI: InChI=1S/C18H18O6/c1-22-14-10-15(23-2)18(24-3)17(21)16(14)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3
• InChIKey: PSPONZNQSBPSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 2′,4-Dihydroxy-3′,4′,6′-trimethoxychalcone; 2′,4-二羟基-3′,4′,6′-三甲氧基查耳酮

Database IDs

• CAS Number: 69616-74-6
• MDL Number: MFCD03093923
• PubChem SID: 24878018; 162240380
• PubChem CID: 5375973

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4317832
• Log P: 3.4601808
• Molar Refractivity: 90.2284 cm^3
• Polarizability: 34.119358 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.573207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.459817

PROPERTIES

Physical Property

• Melting Point: 177-182 °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: 97%
• Linear Formula: (CH3O)3C6H(OH)COCH=CHC6H4OH

DETAILS

Sigma Aldrich - 534137

Packaging
5 g in glass bottle