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

• ChemBase ID: 815264
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(CCN1CC(NCC1)C(C)C)O
• Canonical SMILES: OC(=O)CCN1CCNC(C1)C(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8(2)9-7-12(6-4-11-9)5-3-10(13)14/h8-9,11H,3-7H2,1-2H3,(H,13,14)
• InChIKey: WIIDKLXWNRWHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-94-6

CALCULATED PROPERTIES

• Acid pKa: 3.91789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.338038
• LogD (pH = 7.4): -1.9420123
• Log P: -1.9389211
• Molar Refractivity: 54.9419 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%