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

• ChemBase ID: 277815
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1c(noc1CCCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CCCc1onc(n1)C1CC1
• InChI: InChI=1S/C9H12N2O3/c12-8(13)3-1-2-7-10-9(11-14-7)6-4-5-6/h6H,1-5H2,(H,12,13)
• InChIKey: JMQSOGUMAKKGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203667
• PubChem SID: 164333725
• PubChem CID: 29078379

CALCULATED PROPERTIES

• Acid pKa: 4.070492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.004444728
• LogD (pH = 7.4): -1.6931925
• Log P: 1.4468297
• Molar Refractivity: 48.6327 cm^3
• Polarizability: 18.164839 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%