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

• ChemBase ID: 30861
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1c(oc(n1)CCC(=O)O)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CCC(=O)O)C
• InChI: InChI=1S/C8H12N2O3/c1-5(2)8-10-9-6(13-8)3-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: LQMHXBLLXPHUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-(5-isopropyl-1,3,4-oxadiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Isopropyl-[1,3,4]oxadiazol-2-yl)-propionic acid; 3-(5-isopropyl-1,3,4-oxadiazol-2-yl)propanoic acid; 3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD09880433
• PubChem SID: 160994168
• PubChem CID: 28284414

CALCULATED PROPERTIES

• Acid pKa: 4.0778275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.165721
• LogD (pH = 7.4): -2.8435454
• Log P: 0.26919988
• Molar Refractivity: 45.9597 cm^3
• Polarizability: 17.049921 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%