2-{1-[(2-chlorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 21650
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccccc1Cl
• InChI: InChI=1S/C13H15ClN2O3/c14-10-4-2-1-3-9(10)8-16-6-5-15-13(19)11(16)7-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
• InChIKey: SPWNROYGRVIXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chlorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2-chlorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: 2-[1-(2-Chlorobenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• MDL Number: MFCD05870481
• PubChem SID: 160984957
• PubChem CID: 2997459

CALCULATED PROPERTIES

• Acid pKa: 3.285838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90098673
• LogD (pH = 7.4): -2.0273333
• Log P: -0.8112145
• Molar Refractivity: 70.7693 cm^3
• Polarizability: 27.669386 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false