2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]acetic acid

• ChemBase ID: 815205
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(C(=O)O)N1C[C@@H](NCC1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NCCN(C1)CC(=O)O)C
• InChI: InChI=1S/C10H20N2O2/c1-8(2)5-9-6-12(4-3-11-9)7-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)/t9-/m0/s1
• InChIKey: JVMJRJPCQJPCHW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-(2-methylpropyl)piperazin-1-yl]acetic acid
• Synonyms: (S)-2-(3-isobutylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240588-15-1

CALCULATED PROPERTIES

• Acid pKa: 2.0634456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1560454
• LogD (pH = 7.4): -1.8158953
• Log P: -1.8147198
• 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%