(3R)-3-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 808404
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)[C@H](NCCN1)Cc1cc(ccc1)C
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1cccc(c1)C
• InChI: InChI=1S/C12H16N2O/c1-9-3-2-4-10(7-9)8-11-12(15)14-6-5-13-11/h2-4,7,11,13H,5-6,8H2,1H3,(H,14,15)/t11-/m1/s1
• InChIKey: OBUPQRWONPAPTE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(3-methylphenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(3-METHYL-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.55013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14497347
• LogD (pH = 7.4): 1.1487887
• Log P: 1.2688253
• Molar Refractivity: 59.682 cm^3
• Polarizability: 23.30685 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%