3-(4-acetylpiperazin-1-yl)propanoic acid

• ChemBase ID: 113934
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(C(=O)C)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H16N2O3/c1-8(12)11-6-4-10(5-7-11)3-2-9(13)14/h2-7H2,1H3,(H,13,14)
• InChIKey: PQMOJMGTJRRLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetylpiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-acetylpiperazin-1-yl)propanoic acid
• Synonyms: 3-(4-Acetylpiperazin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04116700
• PubChem SID: 162098825
• PubChem CID: 2050699

CALCULATED PROPERTIES

• Acid pKa: 3.6233408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6695554
• LogD (pH = 7.4): -3.8352056
• Log P: -3.6723347
• Molar Refractivity: 51.0934 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Partition Coefficient: -1.142
• Hydrophobicity(logP): -2.738

Product Information

• Purity: 95%; 95+%