3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

• ChemBase ID: 237172
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1nc(oc1CCC(=O)O)C
• Canonical SMILES: Cc1nnc(o1)CCC(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-4-7-8-5(11-4)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: CXFLYPMEODYQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880437
• PubChem SID: 164293082
• PubChem CID: 28344847

CALCULATED PROPERTIES

• Acid pKa: 3.7099211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7635503
• LogD (pH = 7.4): -4.275774
• Log P: -0.97432226
• Molar Refractivity: 36.7583 cm^3
• Polarizability: 13.4333105 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.606

Product Information

• Purity: 95%