(2Z)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid

• ChemBase ID: 13933
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: N1(C(=O)/C=C\C(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C9H14N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-3H,4-7H2,1H3,(H,13,14)/b3-2-
• InChIKey: XRJMKVGLGTYEFE-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2Z)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid
• Synonyms: Maleic acid, mono(4-methylpiperazide)

Database IDs

• CAS Number: 42574-70-9
• MDL Number: MFCD00587993
• PubChem SID: 160977240
• PubChem CID: 1678754

CALCULATED PROPERTIES

• Acid pKa: 3.4612107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2495298
• LogD (pH = 7.4): -3.5893862
• Log P: -3.2508764
• Molar Refractivity: 52.2727 cm^3
• Polarizability: 19.642424 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false