2-[(3R)-3-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 815194
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(C(=O)O)N1C[C@H](NCC1)C(C)C
• Canonical SMILES: OC(=O)CN1CCN[C@@H](C1)C(C)C
• InChI: InChI=1S/C9H18N2O2/c1-7(2)8-5-11(4-3-10-8)6-9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1
• InChIKey: DQLRUFFZUGGVFH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-3-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3R)-3-isopropylpiperazin-1-yl]acetic acid
• Synonyms: (R)-2-(3-isopropylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240589-25-6

CALCULATED PROPERTIES

• Acid pKa: 2.0086613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6210418
• LogD (pH = 7.4): -2.2013328
• Log P: -2.1968677
• Molar Refractivity: 50.2425 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%