2-(4-benzylpiperazin-1-yl)acetic acid

• ChemBase ID: 31480
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CC(=O)O)CCN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(17)11-15-8-6-14(7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
• InChIKey: FNCALUISHXHMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-benzylpiperazin-1-yl)acetic acid
• Synonyms: (4-Benzylpiperazin-1-yl)acetic acid dihydrochloride; (4-Benzyl-piperazin-1-yl)-acetic acid; (4-benzylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 119929-87-2; 214535-51-0
• MDL Number: MFCD05668053
• PubChem SID: 160994787
• PubChem CID: 1402890

CALCULATED PROPERTIES

• Acid pKa: 0.9454118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4867412
• LogD (pH = 7.4): -1.4976661
• Log P: -1.484174
• Molar Refractivity: 66.7354 cm^3
• Polarizability: 26.04929 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Partition Coefficient: 0.985
• Hydrophobicity(logP): 0.314

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl