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

• ChemBase ID: 242107
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: c1(nc2c(o1)cc(cc2)F)C1CNCCC1.Cl
• Canonical SMILES: Fc1ccc2c(c1)oc(n2)C1CCCNC1.Cl
• InChI: InChI=1S/C12H13FN2O.ClH/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8;/h3-4,6,8,14H,1-2,5,7H2;1H
• InChIKey: XXVYLOJQPGKYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565980
• PubChem SID: 164298017
• PubChem CID: 71756942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3077087
• LogD (pH = 7.4): -0.11982676
• Log P: 1.8451174
• Molar Refractivity: 57.6578 cm^3
• Polarizability: 23.401083 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%