5-cyclopropyl-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 238480
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(nc(on1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)C1CC1
• InChI: InChI=1S/C6H6N2O3/c9-6(10)4-7-5(11-8-4)3-1-2-3/h3H,1-2H2,(H,9,10)
• InChIKey: VZFYYDVXLBNMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-cyclopropyl-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18344133
• PubChem SID: 164294390
• PubChem CID: 63382951

CALCULATED PROPERTIES

• Acid pKa: 3.5145996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.991905
• LogD (pH = 7.4): -2.425391
• Log P: 0.9873249
• Molar Refractivity: 35.4311 cm^3
• Polarizability: 12.73995 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.595

Product Information

• Purity: 95%