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

• ChemBase ID: 15178
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CCN(CC1)C)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C8H16N2O2/c1-9-4-6-10(7-5-9)3-2-8(11)12/h2-7H2,1H3,(H,11,12)
• InChIKey: JSHLMMUXJIDENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)propanoic acid
• Synonyms: 3-(4-Methyl-piperazin-1-yl)-propionic acid; 3-(4-methylpiperazin-1-yl)propanoic acid; 3-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• CAS Number: 55480-45-0
• MDL Number: MFCD00513444
• PubChem SID: 160978485
• PubChem CID: 1395380

CALCULATED PROPERTIES

• Acid pKa: 2.822171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9852026
• LogD (pH = 7.4): -2.9814403
• Log P: -2.9752517
• Molar Refractivity: 46.8222 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.715

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl