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64506-49-6

Basic Information
CAS No.: 64506-49-6
Name: Sofalcone
Article Data: 1
Molecular Structure:
Molecular Structure of 64506-49-6 (Sofalcone)
Formula: C27H30O6
Molecular Weight: 450.532
Synonyms: Aceticacid, [5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-(9CI);SU 88;Solon;
EINECS: 1308068-626-2
Density: 1.149 g/cm
Melting Point: 143-144°
Boiling Point: 650 °C at 760 mmHg
Flash Point: 215.2 °C
PSA: 82.06000
LogP: 5.73610
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Chemistry

Molecular Formula: C27H30O6
Molecular Weight of Sofalcone (CAS NO.64506-49-6): 450.52
Flash Point: 215.2 °C 
Index of Refraction: 1.578 
Molar Refractivity: 130.2 cm
Molar Volume: 391.8 cm3 
Surface Tension: 43.7 dyne/cm 
Density: 1.149 g/cm
Boiling Point: 650 °C at 760 mmHg 
Enthalpy of Vaporization: 100.68 kJ/mol 
Vapour Pressure: 8.75E-18 mmHg at 25 °C
Structure of Sofalcone (CAS NO.64506-49-6):
                 
IUPAC Name: 2-[5-(3-Methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
Canonical SMILES: CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
Isomeric SMILES: CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
InChI: InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 20gm/kg (20000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
mouse LD50 intraperitoneal 609mg/kg (609mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
mouse LD50 intravenous 131mg/kg (131mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
mouse LD50 oral > 10gm/kg (10000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
mouse LD50 subcutaneous 1130mg/kg (1130mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
rat LD50 intraperitoneal 1680mg/kg (1680mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
rat LD50 intravenous 105mg/kg (105mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
rat LD50 oral > 10gm/kg (10000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.
rat LD50 subcutaneous 3900mg/kg (3900mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION
SENSE ORGANS AND SPECIAL SENSES: HEMORRHAGE: EYE
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982.

Safety Profile

Experimental teratogenic and reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

Specification

 Sofalcone , its cas register number is 64506-49-6. It also can be called SU 88 ; 2'-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone ; Sofalcona ; Solon ; and {5-[(3-Methyl-2-butenyl)oxy]-2-{p-[(3-methyl-2-butenyl)oxy]cinnamoyl}phenoxy}acetic acid . Sofalcone (CAS NO.64506-49-6) is an oral gastrointestinal medication. It is a synthetic derivative of sophoradin which is a polyphenol found in Sophora subprostrata (or Sophora tonkinensis ) as a herb used in traditional Chinese medicine.