4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase ID: 257171
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: n1c(noc1CCCC(=O)O)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCCC(=O)O)C
• InChI: InChI=1S/C9H14N2O3/c1-6(2)9-10-7(14-11-9)4-3-5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: NNGFUHPRRCAMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)butanoic acid
• Synonyms: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)butanoic acid

Database IDs

• MDL Number: MFCD11099600
• PubChem SID: 164313081
• PubChem CID: 28949628

CALCULATED PROPERTIES

• Acid pKa: 4.2319245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62843156
• LogD (pH = 7.4): -1.1119598
• Log P: 1.917264
• Molar Refractivity: 50.4349 cm^3
• Polarizability: 18.867083 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.601

Product Information

• Purity: 95%