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

• ChemBase ID: 798477
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: Cl.c12onc(c1ccc(c2)F)N1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)onc2N1CCCCC1.Cl
• InChI: InChI=1S/C12H13FN2O.ClH/c13-9-4-5-10-11(8-9)16-14-12(10)15-6-2-1-3-7-15;/h4-5,8H,1-3,6-7H2;1H
• InChIKey: SYWWYJLJVWQTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(piperidin-1-yl)-1,2-benzoxazole hydrochloride
• IUPAC Traditional name: 6-fluoro-3-(piperidin-1-yl)-1,2-benzoxazole hydrochloride
• Synonyms: 6-fluoro-3-(4-piperidine)-1,2-benzoisoxazole hydrochloride

Database IDs

• CAS Number: 95742-19-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0522318
• LogD (pH = 7.4): 3.0522385
• Log P: 3.0522385
• Molar Refractivity: 60.9282 cm^3
• Polarizability: 23.0967 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%