2-[1-(pyrimidin-2-yl)piperidin-4-yl]acetic acid

• ChemBase ID: 62996
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(N2CCC(CC(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C11H15N3O2/c15-10(16)8-9-2-6-14(7-3-9)11-12-4-1-5-13-11/h1,4-5,9H,2-3,6-8H2,(H,15,16)
• InChIKey: CZASNVOXNATEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyrimidin-2-yl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(pyrimidin-2-yl)piperidin-4-yl]acetic acid
• Synonyms: (1-Pyrimidin-2-yl-piperidin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD18381599
• PubChem SID: 162028735
• PubChem CID: 57962291

CALCULATED PROPERTIES

• Acid pKa: 4.1047435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5128919
• LogD (pH = 7.4): -2.114942
• Log P: 0.6203733
• Molar Refractivity: 60.0539 cm^3
• Polarizability: 22.391048 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