5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole

• ChemBase ID: 33095
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1c(oc2c1cc(cc2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)C1CCNCC1
• InChI: InChI=1S/C13H16N2O/c1-9-2-3-12-11(8-9)15-13(16-12)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3
• InChIKey: OABOEOOTJDSLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 5-Methyl-2-piperidin-4-yl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD09701640
• PubChem SID: 160996402
• PubChem CID: 22028512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1460567
• LogD (pH = 7.4): -0.2873625
• Log P: 2.0599294
• Molar Refractivity: 62.6366 cm^3
• Polarizability: 25.53499 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