2-(4-acetylpiperazin-1-yl)acetic acid

• ChemBase ID: 113933
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: N1(C(=O)C)CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H14N2O3/c1-7(11)10-4-2-9(3-5-10)6-8(12)13/h2-6H2,1H3,(H,12,13)
• InChIKey: LOJWUWGLJZYAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-acetylpiperazin-1-yl)acetic acid
• Synonyms: (4-Acetylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 705941-45-3
• MDL Number: MFCD04116694
• PubChem SID: 162099003
• PubChem CID: 2050656

CALCULATED PROPERTIES

• Acid pKa: 1.5915269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9196203
• LogD (pH = 7.4): -4.0544243
• Log P: -3.9182541
• Molar Refractivity: 46.394 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.23

Product Information

• Purity: 95+%