methyl 3-(2-methylpiperazin-1-yl)propanoate dihydrochloride

• ChemBase ID: 246661
• Molecular Formular: C9H20Cl2N2O2
• Molecular Mass: 259.1733
• Monoisotopic Mass: 258.09018325
• SMILES: N1(CCC(=O)OC)C(CNCC1)C.Cl.Cl
• Canonical SMILES: COC(=O)CCN1CCNCC1C.Cl.Cl
• InChI: InChI=1S/C9H18N2O2.2ClH/c1-8-7-10-4-6-11(8)5-3-9(12)13-2;;/h8,10H,3-7H2,1-2H3;2*1H
• InChIKey: SWZYPYIVROOPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylpiperazin-1-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 3-(2-methylpiperazin-1-yl)propanoate dihydrochloride
• Synonyms: methyl 3-(2-methylpiperazin-1-yl)propanoate dihydrochloride

Database IDs

• PubChem SID: 164302571
• PubChem CID: 71758045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3516953
• LogD (pH = 7.4): -2.0748632
• Log P: -0.068293765
• Molar Refractivity: 50.7154 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%