3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid

• ChemBase ID: 262532
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(C(=O)O)C(C)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C(=O)O)C(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8(2)9(10(13)14)12-6-4-11(3)5-7-12/h8-9H,4-7H2,1-3H3,(H,13,14)
• InChIKey: HSZTYVSVUYZRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid
• Synonyms: 3-methyl-2-(4-methylpiperazin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD09717251
• PubChem SID: 164318442
• PubChem CID: 22682784

CALCULATED PROPERTIES

• Acid pKa: 1.7128237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7589862
• LogD (pH = 7.4): -1.7589686
• Log P: -1.7581085
• Molar Refractivity: 55.6123 cm^3
• Polarizability: 21.98793 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.187

Product Information

• Purity: 95%