2-methyl-2-(4-methylpiperazin-1-yl)propanoic acid dihydrobromide

• ChemBase ID: 284592
• Molecular Formular: C9H20Br2N2O2
• Molecular Mass: 348.0753
• Monoisotopic Mass: 345.98915189
• SMILES: N1(C(C(=O)O)(C)C)CCN(CC1)C.Br.Br
• Canonical SMILES: CN1CCN(CC1)C(C(=O)O)(C)C.Br.Br
• InChI: InChI=1S/C9H18N2O2.2BrH/c1-9(2,8(12)13)11-6-4-10(3)5-7-11;;/h4-7H2,1-3H3,(H,12,13);2*1H
• InChIKey: AXVCPVRRPRWFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502230
• PubChem SID: 180670123
• PubChem CID: 54596071

CALCULATED PROPERTIES

• Acid pKa: 1.5871613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2137344
• LogD (pH = 7.4): -2.2139523
• Log P: -2.2123432
• Molar Refractivity: 51.33 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%