Flavokawain A - CAS 64680-84-8
Catalog: |
BB065336 |
Product Name: |
Flavokawain A |
CAS: |
64680-84-8 |
Synonyms: |
(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one; 4-Methoxyflavokawain B; Flavokavin A; Flavokawain A; (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one |
IUPAC Name: | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one |
Molecular Weight: | 314.33 |
Molecular Formula: | C18H18O5 |
Canonical SMILES: | COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O |
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/b9-6+ |
InChI Key: | CGIBCVBDFUTMPT-RMKNXTFCSA-N |
Melting Point: | 113 °C |
Solubility: | 10.02 mg/l at 25 °C (est) |
Appearance: | Solid |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 400 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 314.11542367 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 314.11542367 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 65Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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