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

• ChemBase ID: 18374
• Molecular Formular: C12H13FN2O
• Molecular Mass: 220.2428232
• Monoisotopic Mass: 220.10119127
• SMILES: n1c(c2c(o1)cc(cc2)F)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCNCC1
• InChI: InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
• InChIKey: MRMGJMGHPJZSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole
• IUPAC Traditional name: 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole
• Synonyms: 6-Fluoro-3-piperidin-4-yl-benzo[d]isoxazole; 3-(4-Piperidinyl)-6-fluorobenzo[d]isoxazole; 4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidine; 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole; 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine; 6-Fluoro-3-(piperidin-4-yl)-1,2-benzisoxazole

Database IDs

• CAS Number: 84163-77-9
• MDL Number: MFCD03236724
• PubChem SID: 160981681
• PubChem CID: 849421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4753549
• LogD (pH = 7.4): -0.65515214
• Log P: 1.7343191
• Molar Refractivity: 59.0672 cm^3
• Polarizability: 23.407127 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 117-121°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Toxic/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - F595830

An Intermediate in the synthesis of risperidone and iloperidone.