5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid

• ChemBase ID: 11504
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N1(C(=O)CCCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C10H18N2O3/c1-11-5-7-12(8-6-11)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15)
• InChIKey: ITHJVGXJNVDHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
• Synonyms: 5-(4-Methyl-piperazin-1-yl)-5-oxo-pentanoic acid

Database IDs

• CAS Number: 75727-47-8
• MDL Number: MFCD00593143
• PubChem SID: 160974811
• PubChem CID: 706836

CALCULATED PROPERTIES

• Acid pKa: 4.097379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.021625
• LogD (pH = 7.4): -3.41465
• Log P: -3.0333986
• Molar Refractivity: 55.8037 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false