3-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 122317
• Molecular Formular: C11H22Cl2N2O2
• Molecular Mass: 285.21058
• Monoisotopic Mass: 284.10583331
• SMILES: N1(CC(=C)C)CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: CC(=C)CN1CCN(CC1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C11H20N2O2.2ClH/c1-10(2)9-13-7-5-12(6-8-13)4-3-11(14)15;;/h1,3-9H2,2H3,(H,14,15);2*1H
• InChIKey: USPBDAMIQCFUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 3-(4-(2-methylallyl)piperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• PubChem SID: 162216670
• PubChem CID: 44667524

CALCULATED PROPERTIES

• Acid pKa: 2.6549356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0069702
• LogD (pH = 7.4): -2.014512
• Log P: -2.0012705
• Molar Refractivity: 60.2669 cm^3
• Polarizability: 23.583693 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl