3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 260241
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c1(nc(on1)CCC(=O)O)c1ncccn1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C9H8N4O3/c14-7(15)3-2-6-12-9(13-16-6)8-10-4-1-5-11-8/h1,4-5H,2-3H2,(H,14,15)
• InChIKey: SWNAXXWMSRNSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD12093738
• PubChem SID: 164316151
• PubChem CID: 43622183

CALCULATED PROPERTIES

• Acid pKa: 3.925852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.65382856
• LogD (pH = 7.4): -2.3001652
• Log P: 0.92758775
• Molar Refractivity: 74.3584 cm^3
• Polarizability: 19.500692 Å^3
• Polar Surface Area: 102.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -1.045

Product Information

• Purity: 95%