2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid

• ChemBase ID: 62298
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(N2CCC(CC(=O)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: OC(=O)CC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-9-7-10(2)15-13(14-9)16-5-3-11(4-6-16)8-12(17)18/h7,11H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: HATXAOARKUXWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
• Synonyms: [1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidin-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD16621914
• PubChem SID: 162028037
• PubChem CID: 66509632

CALCULATED PROPERTIES

• Acid pKa: 3.7170103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46693483
• LogD (pH = 7.4): -1.9072474
• Log P: -0.03683325
• Molar Refractivity: 69.2369 cm^3
• Polarizability: 25.905537 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false