BAVACHININ A Structure

BAVACHININ A

Chemical Properties

Melting point 139-145°C
Boiling point 537.1±50.0 °C(Predicted)
Density  1.182
storage temp.  Sealed in dry,Store in freezer, under -20°C
solubility  DMF: 50 mg/mL; DMF:PBS (pH 7.2)(1:3): 0.25 mg/mL; DMSO: 30 mg/mL; Ethanol: 20 mg/mL
form  powder
pka 9.66±0.30(Predicted)
color  Yellowish
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChI 1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
InChIKey VOCGSQHKPZSIKB-FQEVSTJZSA-N
SMILES COc1cc2O[C@@H](CC(=O)c2cc1C\C=C(\C)C)c3ccc(O)cc3
LogP 3.946 (est)
CAS DataBase Reference 19879-30-2
FDA UNII VL3EV483SZ
UNSPSC Code 41116107
NACRES NA.25

Safety

Symbol(GHS) Environment (GHS09)
Signal wordWarning
Hazard statements H410
Precautionary statements P273-P501
Hazard Codes  N
Risk Statements  50
Safety Statements  61
RIDADR  UN 3077 9 / PGIII
WGK Germany  3
Storage Class 11 - Combustible Solids
Toxicity mouse,LD,oral,> 1gm/kg (1000mg/kg),Indian Drugs. Vol. 29, Pg. 662, 1992.

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