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

• ChemBase ID: 246321
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(nc2c(o1)cccc2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2
• InChIKey: MNJITFGKRQIUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 754126-86-8; 51785-15-0
• MDL Number: MFCD06660810
• PubChem SID: 164302231
• PubChem CID: 4961928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4500042
• LogD (pH = 7.4): -0.26048204
• Log P: 1.7024155
• Molar Refractivity: 57.4414 cm^3
• Polarizability: 23.7708 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%; 98%