4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

• ChemBase ID: 21810
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(C(=O)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C9H16N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
• InChIKey: NZTQZEIZMMJXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-Methyl-1-piperazinyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 72547-44-5
• MDL Number: MFCD00463560
• PubChem SID: 160985117
• PubChem CID: 739318

CALCULATED PROPERTIES

• Acid pKa: 4.2582664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4063697
• LogD (pH = 7.4): -3.8037097
• Log P: -3.4138498
• Molar Refractivity: 51.2027 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false