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

• ChemBase ID: 121696
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: N1(CC(=O)O)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-8-2-4-9(5-3-8)6-7(10)11;;/h2-6H2,1H3,(H,10,11);2*1H
• InChIKey: YGTMDEGZMDIKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)acetic acid dihydrochloride
• IUPAC Traditional name: (4-methylpiperazin-1-yl)acetic acid dihydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD08272996
• PubChem SID: 162216049
• PubChem CID: 44891424

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

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.408

Product Information

• Purity: 95%
• Salt Data: 2 HCl