4-acetyl-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase ID: 62711
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: N1(C(CN(C(=O)C)CC1)C(=O)O)c1ncccn1
• Canonical SMILES: OC(=O)C1CN(CCN1c1ncccn1)C(=O)C
• InChI: InChI=1S/C11H14N4O3/c1-8(16)14-5-6-15(9(7-14)10(17)18)11-12-3-2-4-13-11/h2-4,9H,5-7H2,1H3,(H,17,18)
• InChIKey: VWFPQCVLIOPCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• Synonyms: 4-Acetyl-1-pyrimidin-2-yl-piperazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381528
• PubChem SID: 162028450
• PubChem CID: 66509722

CALCULATED PROPERTIES

• Acid pKa: 3.779682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.392045
• LogD (pH = 7.4): -3.7740078
• Log P: -0.9066499
• Molar Refractivity: 63.2481 cm^3
• Polarizability: 23.684134 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false