3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanoic acid

• ChemBase ID: 17783
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(c2nc(cc(n2)C)C)CCN(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H20N4O2/c1-10-9-11(2)15-13(14-10)17-7-5-16(6-8-17)4-3-12(18)19/h9H,3-8H2,1-2H3,(H,18,19)
• InChIKey: YIIHMXQNAYXTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propanoic acid
• Synonyms: 3-[4-(4,6-Dimethyl-pyrimidin-2-yl)-piperazin-1-yl]-propionic acid; 3-[4-(4,6-Dimethylpyrimidin-2-yl)piperazin-1-yl]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD07186547
• PubChem SID: 160981090
• PubChem CID: 6494466

CALCULATED PROPERTIES

• Acid pKa: 2.8916311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0673418
• LogD (pH = 7.4): -2.1809742
• Log P: -2.0648618
• Molar Refractivity: 73.114 cm^3
• Polarizability: 27.434938 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl