Bifendate

BIFENDATATUM · BIFENDATE · Bifendate,(S) · Bifendate-012 · NaMe:Bifendate · BifendatatuM API · Bifendatatum CP · Bifendate USP/EP/BP

Identifikatoren & physikalische Daten

CAS No.	111897-25-7
Summenformel	C20H18O10
Durchschnittliche Molmasse	418,3 g/mol
Monoisotopische Masse	418,08999677 g/mol
SMILES	COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChIKey	JMZOMFYRADAWOG-UHFFFAOYSA-N
PubChem CID	108213
ChEMBL	CHEMBL105184
DTXSID	DTXSID40223736

XLogP	2,8
Polarare Oberfläche (TPSA)	108
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	10
Frei drehbare Bindungen	7
Schwere Atome	30
Formalladung	0
Komplexität	587
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	179-181 °C
Siedepunkt	606.9±55.0 °C(Predicted)
Dichte	1.390±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C(protect from light)
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)Water: < 0.1 mg/mL (insoluble)
Aggregatzustand	Solid
Farbe	White to Off-White
InChI	InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
InChIKey	JMZOMFYRADAWOG-UHFFFAOYSA-N
SMILES	O1C2=C(OC)C=C(C(OC)=O)C(C3=C4C(=C(OC)C=C3C(OC)=O)OCO4)=C2OC1
CAS Datenbank	73536-69-3(CAS DataBase Reference)

Zollcode	2932.99.7000

Bifendate is a synthetic intermediate of Schisandrin C and also a anti-HBV drug used in the treatment of chronic hepatitis B.