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

• ChemBase ID: 115887
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1c(noc1CCC(=O)O)C
• Canonical SMILES: Cc1nc(on1)CCC(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-4-7-5(11-8-4)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: MBAYLWWSEVELLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040566
• PubChem SID: 162100798
• PubChem CID: 16227880

CALCULATED PROPERTIES

• Acid pKa: 3.7036505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4849317
• LogD (pH = 7.4): -3.0281296
• Log P: 0.31139335
• Molar Refractivity: 36.6325 cm^3
• Polarizability: 13.4329405 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.037
• Hydrophobicity(logP): -0.706

Product Information

• Purity: 95%