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

• ChemBase ID: 804516
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1nc(nc1C(=O)O)C(C)C
• Canonical SMILES: CC(c1noc(n1)C(=O)O)C
• InChI: InChI=1S/C6H8N2O3/c1-3(2)4-7-5(6(9)10)11-8-4/h3H,1-2H3,(H,9,10)
• InChIKey: LDDBLQIMSDKHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944906-38-1

CALCULATED PROPERTIES

• Acid pKa: 2.5265481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4222957
• LogD (pH = 7.4): -2.1111143
• Log P: 1.4577593
• Molar Refractivity: 37.2333 cm^3
• Polarizability: 13.426177 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%