(6R)-6-(hydroxymethyl)-1-(4-hydroxyphenyl)piperazin-2-one

• ChemBase ID: 810271
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C1(=O)CNC[C@@H](N1c1ccc(cc1)O)CO
• Canonical SMILES: OC[C@H]1CNCC(=O)N1c1ccc(cc1)O
• InChI: InChI=1S/C11H14N2O3/c14-7-9-5-12-6-11(16)13(9)8-1-3-10(15)4-2-8/h1-4,9,12,14-15H,5-7H2/t9-/m1/s1
• InChIKey: GOSGXMVAGBXUID-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-(hydroxymethyl)-1-(4-hydroxyphenyl)piperazin-2-one
• IUPAC Traditional name: (6R)-6-(hydroxymethyl)-1-(4-hydroxyphenyl)piperazin-2-one
• Synonyms: (R)-6-HYDROXYMETHYL-1-(4-HYDROXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 9.375481
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4541812
• LogD (pH = 7.4): -0.56615096
• Log P: -0.5219524
• Molar Refractivity: 58.1456 cm^3
• Polarizability: 22.777187 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%