3-(4-benzylpiperazin-1-yl)propanoic acid

• ChemBase ID: 15161
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(Cc2ccccc2)CCN(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c17-14(18)6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
• InChIKey: OKMRLRFCLKDMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-yl)propanoic acid
• Synonyms: 3-(4-Benzyl-piperazin-1-yl)-propionic acid; 3-(4-Benzylpiperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD02684218
• PubChem SID: 160978468
• PubChem CID: 934211

CALCULATED PROPERTIES

• Acid pKa: 2.7104447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2578057
• LogD (pH = 7.4): -1.2644423
• Log P: -1.251717
• Molar Refractivity: 71.4348 cm^3
• Polarizability: 27.89132 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.073

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl