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

• ChemBase ID: 33104
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1c(oc2c1ccc(c2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)C1CCNCC1
• InChI: InChI=1S/C13H16N2O/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3
• InChIKey: QTXITZFVZKHRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 6-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 6-Methyl-2-piperidin-4-yl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD09904959
• PubChem SID: 160996411
• PubChem CID: 20983592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1460578
• LogD (pH = 7.4): -0.2874216
• Log P: 2.0599294
• Molar Refractivity: 62.6366 cm^3
• Polarizability: 25.534948 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