6-methoxy-3-(piperidin-4-yl)-1,2-benzoxazole hydrobromide

• ChemBase ID: 173140
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: c1c(cc2c(c1)c(no2)C1CCNCC1)OC.Br
• Canonical SMILES: COc1ccc2c(c1)onc2C1CCNCC1.Br
• InChI: InChI=1S/C13H16N2O2.BrH/c1-16-10-2-3-11-12(8-10)17-15-13(11)9-4-6-14-7-5-9;/h2-3,8-9,14H,4-7H2,1H3;1H
• InChIKey: PPLJSLRWXLGBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-(piperidin-4-yl)-1,2-benzoxazole hydrobromide
• IUPAC Traditional name: 6-methoxy-3-(piperidin-4-yl)-1,2-benzoxazole hydrobromide
• Synonyms: 6-Methoxy-3-(4-piperidinyl)-1,2-benzisoxazole Monohydrobromide; 6-Methoxy-3-(4-piperidinyl)-1,2-benzisoxazole Hydrobromide

Database IDs

• CAS Number: 84163-17-7
• PubChem SID: 164229050
• PubChem CID: 13076429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.775851
• LogD (pH = 7.4): -0.9569931
• Log P: 1.4339459
• Molar Refractivity: 65.314 cm^3
• Polarizability: 26.273592 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M266425

Psychoactive compound, with neuroleptic activity.

REFERENCES

• Strupczewski, J., et al.: J. Med. Chem., 28, 761 (1985)