5-(propan-2-yl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase ID: 802860
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1c(nnc1C(C)C)C(=O)O
• Canonical SMILES: CC(c1nnc(o1)C(=O)O)C
• InChI: InChI=1S/C6H8N2O3/c1-3(2)4-7-8-5(11-4)6(9)10/h3H,1-2H3,(H,9,10)
• InChIKey: FNVVCBJRDHVXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1,3,4-oxadiazole-2-carboxylic acid
• Synonyms: 5-ISOPROPYL-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944907-13-5

CALCULATED PROPERTIES

• Acid pKa: 2.5932984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4580016
• LogD (pH = 7.4): -3.1507223
• Log P: 0.3564002
• Molar Refractivity: 37.3591 cm^3
• Polarizability: 13.425934 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%