2-[2-(2-methylpropyl)piperazin-1-yl]acetic acid

• ChemBase ID: 815210
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(C(=O)O)N1C(CNCC1)CC(C)C
• Canonical SMILES: CC(CC1CNCCN1CC(=O)O)C
• InChI: InChI=1S/C10H20N2O2/c1-8(2)5-9-6-11-3-4-12(9)7-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)
• InChIKey: APHJIBOZROELQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [2-(2-methylpropyl)piperazin-1-yl]acetic acid
• Synonyms: 2-(2-isobutylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1060813-63-9

CALCULATED PROPERTIES

• Acid pKa: 2.0594943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.241223
• LogD (pH = 7.4): -1.8919859
• Log P: -1.8883837
• Molar Refractivity: 54.9205 cm^3
• Polarizability: 21.98793 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%