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

• ChemBase ID: 33060
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(oc2c1cccc2)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H14N2O/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-2,5,7,10,13H,3-4,6,8H2
• InChIKey: CWSFHGFMFIJLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660812
• PubChem SID: 160996367
• PubChem CID: 4961930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3250242
• LogD (pH = 7.4): 1.3991733
• Log P: 2.013703
• Molar Refractivity: 57.1854 cm^3
• Polarizability: 23.851244 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false