2-(4-ethylpiperazin-1-yl)acetic acid dihydrobromide

• ChemBase ID: 262298
• Molecular Formular: C8H18Br2N2O2
• Molecular Mass: 334.04872
• Monoisotopic Mass: 331.97350183
• SMILES: N1(CC(=O)O)CCN(CC1)CC.Br.Br
• Canonical SMILES: CCN1CCN(CC1)CC(=O)O.Br.Br
• InChI: InChI=1S/C8H16N2O2.2BrH/c1-2-9-3-5-10(6-4-9)7-8(11)12;;/h2-7H2,1H3,(H,11,12);2*1H
• InChIKey: NUDVXBKNDIXZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)acetic acid dihydrobromide
• IUPAC Traditional name: (4-ethylpiperazin-1-yl)acetic acid dihydrobromide
• Synonyms: 2-(4-ethylpiperazin-1-yl)acetic acid dihydrobromide

Database IDs

• MDL Number: MFCD12913120
• PubChem SID: 164318208
• PubChem CID: 45792021

CALCULATED PROPERTIES

• Acid pKa: 1.1195705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.855768
• LogD (pH = 7.4): -2.8574903
• Log P: -2.8507254
• Molar Refractivity: 46.8714 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.879

Product Information

• Purity: 95%