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

• ChemBase ID: 55198
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C1CN(CCN1C(C(=O)O)C)C.Cl.Cl
• Canonical SMILES: CC(C(=O)O)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-7(8(11)12)10-5-3-9(2)4-6-10;;/h7H,3-6H2,1-2H3,(H,11,12);2*1H
• InChIKey: PKNRKZSHJWXBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938146-50-0
• MDL Number: MFCD12197195
• PubChem SID: 162059961
• PubChem CID: 45791573

CALCULATED PROPERTIES

• Acid pKa: 1.4035405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6448095
• LogD (pH = 7.4): -2.6467097
• Log P: -2.6431634
• Molar Refractivity: 46.6167 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%