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Phenibut Structure

Phenibut

Chemical Properties

Melting point 252.5°C (rough estimate)
Boiling point 311.75°C (rough estimate)
Density  1.1248 (rough estimate)
refractive index  1.5710 (estimate)
solubility  Free base: 35 mg/mL in DMSO (195.29 mM) at 25 °C (SellekChem, 2019).Hydrochloride salt (Cayman, 2016): 25 mg/ml in DMF; 20 mg/ml in DMSO; 14 mg/ml in ethanol; 10 mg/mL in PBS (pH 7.2).
pka 4.10±0.10(Predicted)
form  solid
color  White
InChI InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey DAFOCGYVTAOKAJ-UHFFFAOYSA-N
SMILES C(O)(=O)CC(C1=CC=CC=C1)CN
CAS DataBase Reference 1078-21-3(CAS DataBase Reference)
FDA UNII T2M58D6LA8
EPA Substance Registry System Benzenepropanoic acid, .beta.-(aminomethyl)- (1078-21-3)

Safety

Symbol(GHS)
Signal wordWarning
Hazard statements H315-H319-H335
Precautionary statements P280-P302+P352-P305+P351+P338
Hazard Codes  Xi
HazardClass  IRRITANT
HS Code  2922498590
Toxicity TDLo orl-hmn: 5 mg/kg:CNS BEXBAN 57,52,64

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