7-(piperidin-4-yloxy)-2H-chromen-2-one hydrochloride

• ChemBase ID: 20989
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: c1(=O)ccc2ccc(cc2o1)OC1CCNCC1.Cl
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC1CCNCC1.Cl
• InChI: InChI=1S/C14H15NO3.ClH/c16-14-4-2-10-1-3-12(9-13(10)18-14)17-11-5-7-15-8-6-11;/h1-4,9,11,15H,5-8H2;1H
• InChIKey: HXQOGEZWTZQTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperidin-4-yloxy)-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-(piperidin-4-yloxy)chromen-2-one hydrochloride
• Synonyms: 7-(4-Piperidinyloxy)-2H-chromen-2-one hydrochloride

Database IDs

• MDL Number: MFCD11040471
• PubChem SID: 160984296
• PubChem CID: 46735699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9379522
• LogD (pH = 7.4): -1.0936335
• Log P: 1.2694465
• Molar Refractivity: 68.1682 cm^3
• Polarizability: 26.379208 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false