2-(3-benzylpiperazin-1-yl)acetic acid

• ChemBase ID: 815228
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(C(=O)O)N1CC(NCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN1CCNC(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(17)10-15-7-6-14-12(9-15)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)
• InChIKey: PSSRIHRHDUEMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-benzylpiperazin-1-yl)acetic acid
• Synonyms: 2-(3-benzylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1060813-73-1

CALCULATED PROPERTIES

• Acid pKa: 1.8469446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6478547
• LogD (pH = 7.4): -1.4560684
• Log P: -1.4595852
• Molar Refractivity: 65.8659 cm^3
• Polarizability: 25.974726 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%