1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 297214
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: CC(=O)N1CCC(CC1)c1c2cc(ccc2on1)F
• Canonical SMILES: CC(=O)N1CCC(CC1)c1noc2c1cc(F)cc2
• InChI: InChI=1S/C14H15FN2O2/c1-9(18)17-6-4-10(5-7-17)14-12-8-11(15)2-3-13(12)19-16-14/h2-3,8,10H,4-7H2,1H3
• InChIKey: PZNSVLCWHLHDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 3-(1-Acetyl-4-piperidinyl)-5-fluoro-1,2-benzisoxazole

Database IDs

• CAS Number: 84163-10-0
• MDL Number: MFCD06409291
• PubChem SID: 180682745
• PubChem CID: 13076420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3442612
• LogD (pH = 7.4): 1.3442614
• Log P: 1.3442614
• Molar Refractivity: 68.6331 cm^3
• Polarizability: 26.873547 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-159°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%