3-(piperidin-4-yl)-1,2-benzoxazole

• ChemBase ID: 176774
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1cccc2c1c(no2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1noc2c1cccc2
• InChI: InChI=1S/C12H14N2O/c1-2-4-11-10(3-1)12(14-15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2
• InChIKey: KEIQPPQTKPFHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-1,2-benzoxazole
• IUPAC Traditional name: 3-(piperidin-4-yl)-1,2-benzoxazole
• Synonyms: 3-(Piperidin-4-yl)benzo[d]isoxazole Hydrochloride; 4-(1,2-Benzisoxazol-3-yl)piperidine Hydrochloride; 3-(4-Piperidinyl)-1,2-benzisoxazole Hydrochloride; 3-Piperidin-4-ylbenzo[d]isoxazole

Database IDs

• CAS Number: 84163-22-4; 84163-68-8
• PubChem SID: 164232684
• PubChem CID: 13076436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6179583
• LogD (pH = 7.4): -0.7966815
• Log P: 1.5916171
• Molar Refractivity: 58.8508 cm^3
• Polarizability: 23.777206 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P482000

Used in the preparation of 3-piperidylbenzisoxazoles and analogs as psychotropic agents.

REFERENCES

• Patane, M., et al.: J. Med. Chem., 41, 1205 (1998)