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

• ChemBase ID: 11533
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(CC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C7H14N2O2/c1-8-2-4-9(5-3-8)6-7(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: JCXZKUZXVQKENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-methylpiperazin-1-yl)acetic acid
• Synonyms: (4-Methyl-piperazin-1-yl)-acetic acid; 4-Methyl-1-piperazineacetic acid

Database IDs

• CAS Number: 54699-92-2
• MDL Number: MFCD03444554
• PubChem SID: 160974840
• PubChem CID: 2762732

CALCULATED PROPERTIES

• Acid pKa: 1.1665393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2110305
• LogD (pH = 7.4): -3.21576
• Log P: -3.2088253
• Molar Refractivity: 42.1228 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%