1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 127433
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: O=C(c1c(O)cc(OC)cc1OC)/C=C/c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3
• InChIKey: CGIBCVBDFUTMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; flavokavain A
• Synonyms: 2'-hydroxy-4,4',6'-trimethoxychalcone; Flavokawain A; Flavokavain A; 2′-Hydroxy-4,4′,6′-trimethoxychalcone; Flavokawain A; 2′-羟基-4,4′,6′-三甲氧基查耳酮

Database IDs

• CAS Number: 37951-13-6; 3420-72-2
• MDL Number: MFCD00017174
• Beilstein Number: 2224776
• PubChem SID: 24879749; 162221754
• PubChem CID: 5355469
• Wikipedia Title: Flavokavain_A

CALCULATED PROPERTIES

• Acid pKa: 7.18968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.755032
• LogD (pH = 7.4): 3.3504746
• Log P: 3.7637463
• Molar Refractivity: 88.2475 cm^3
• Polarizability: 33.49276 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder
• Melting Point: 112-116 °C(lit.)

Safety Information

• 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: 98%
• Linear Formula: CH3OC6H4CH=CHCOC6H2(OCH3)2OH

DETAILS

Sigma Aldrich - 558508

Packaging
1 g in glass bottle
500 mg in glass bottle