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

• ChemBase ID: 815304
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(CCN1C(CNCC1)Cc1ccccc1)O
• Canonical SMILES: OC(=O)CCN1CCNCC1Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c17-14(18)6-8-16-9-7-15-11-13(16)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,18)
• InChIKey: YEKAYNZOOCPSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060814-18-7

CALCULATED PROPERTIES

• Acid pKa: 3.7324107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3670902
• LogD (pH = 7.4): -1.1871324
• Log P: -1.1897876
• Molar Refractivity: 70.5653 cm^3
• Polarizability: 27.816486 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%