(3R)-3-[(2,3-dichlorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808499
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: C1(=O)[C@H](NCCN1)Cc1c(c(ccc1)Cl)Cl
• Canonical SMILES: Clc1c(C[C@H]2NCCNC2=O)cccc1Cl
• InChI: InChI=1S/C11H12Cl2N2O/c12-8-3-1-2-7(10(8)13)6-9-11(16)15-5-4-14-9/h1-3,9,14H,4-6H2,(H,15,16)/t9-/m1/s1
• InChIKey: UYLYIVQIBYGWJT-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.420094
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76435655
• LogD (pH = 7.4): 1.8879846
• Log P: 1.9634933
• Molar Refractivity: 64.2504 cm^3
• Polarizability: 25.349709 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%