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

• ChemBase ID: 277816
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1c(noc1CCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CCc1onc(n1)C1CC1
• InChI: InChI=1S/C8H10N2O3/c11-7(12)4-3-6-9-8(10-13-6)5-1-2-5/h5H,1-4H2,(H,11,12)
• InChIKey: VXWRSHYTVBKHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689791
• PubChem SID: 164333726
• PubChem CID: 43150101

CALCULATED PROPERTIES

• Acid pKa: 3.902125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5777214
• LogD (pH = 7.4): -2.214445
• Log P: 1.0265905
• Molar Refractivity: 44.0317 cm^3
• Polarizability: 16.351704 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%