2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid

• ChemBase ID: 50077
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(noc1CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C7H8N2O3/c10-6(11)3-5-8-7(9-12-5)4-1-2-4/h4H,1-3H2,(H,10,11)
• InChIKey: STVYYRUFFPEKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid
• IUPAC Traditional name: (3-cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid
• Synonyms: 2-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD13562877
• PubChem SID: 162054840
• PubChem CID: 53408731

CALCULATED PROPERTIES

• Acid pKa: 3.5932086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8394343
• LogD (pH = 7.4): -2.3208277
• Log P: 1.0638127
• Molar Refractivity: 39.4825 cm^3
• Polarizability: 14.544247 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false