6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride

• ChemBase ID: 168791
• Molecular Formular: C17H18Cl2N2O
• Molecular Mass: 337.24362
• Monoisotopic Mass: 336.07961857
• SMILES: c1c(cc2c(c1)N=C(OC2(c1ccccc1)C)NCC)Cl.Cl
• Canonical SMILES: CCNC1=Nc2ccc(cc2C(O1)(C)c1ccccc1)Cl.Cl
• InChI: InChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H
• InChIKey: SCBJXEBIMVRTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride
• IUPAC Traditional name: etifoxine hydrochloride
• Synonyms: 6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine Hydrochloride; 2-Ethylamino-6-chloro-4-methyl-4-phenyl-4H-3,1-benzoxazine Hydrochloride; Etifoxin hydrochloride; Stresam; Etifoxine Hydrochloride

Database IDs

• CAS Number: 56776-32-0
• PubChem SID: 162262923
• PubChem CID: 171544

CALCULATED PROPERTIES

• Polarizability: 32.780178 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4244604
• LogD (pH = 7.4): 4.588087
• Log P: 4.590648
• Molar Refractivity: 87.2307 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Low Melting White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E932750

Psychotropic agent with anxiolytic and anticonvulsant activity.

REFERENCES

• Boissier, J.R., et al.: Therapie, 27, 325 (1972)
• Bente, D., et al.: Arzneim. Forsch., 25, 944 (1972)