3-(piperidin-4-yl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 66993
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: o1c(=O)n(c2c1cccc2)C1CCNCC1
• Canonical SMILES: O=c1oc2c(n1C1CCNCC1)cccc2
• InChI: InChI=1S/C12H14N2O2/c15-12-14(9-5-7-13-8-6-9)10-3-1-2-4-11(10)16-12/h1-4,9,13H,5-8H2
• InChIKey: SDARRYSVKYQEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(piperidin-4-yl)-1,3-benzoxazol-2-one
• Synonyms: 3-(4-Piperidinyl)-1,3-benzoxazol-2(3H)-one

Database IDs

• CAS Number: 215878-20-9
• MDL Number: MFCD09999150
• PubChem SID: 162032729
• PubChem CID: 11321928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3751497
• LogD (pH = 7.4): -1.6128546
• Log P: 0.8394509
• Molar Refractivity: 59.5365 cm^3
• Polarizability: 23.313084 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%