6-(piperidine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

• ChemBase ID: 268542
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: N1c2cc(C(=O)C3CCNCC3)ccc2OCC1=O.Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C14H16N2O3.ClH/c17-13-8-19-12-2-1-10(7-11(12)16-13)14(18)9-3-5-15-6-4-9;/h1-2,7,9,15H,3-6,8H2,(H,16,17);1H
• InChIKey: OZVSLDUPOMHKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride
• IUPAC Traditional name: 6-(piperidine-4-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 6-[(piperidin-4-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD16622143
• PubChem SID: 164324452
• PubChem CID: 47003346

CALCULATED PROPERTIES

• Acid pKa: 11.504745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8061922
• LogD (pH = 7.4): -2.1510036
• Log P: 0.25313094
• Molar Refractivity: 71.6595 cm^3
• Polarizability: 27.070068 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%