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

• ChemBase ID: 257142
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1c(noc1CCCC(=O)O)C
• Canonical SMILES: Cc1nc(on1)CCCC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-5-8-6(12-9-5)3-2-4-7(10)11/h2-4H2,1H3,(H,10,11)
• InChIKey: BOUBQXLSWMTHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099590
• PubChem SID: 164313052
• PubChem CID: 29078347

CALCULATED PROPERTIES

• Acid pKa: 3.914423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8608111
• LogD (pH = 7.4): -2.5025592
• Log P: 0.73163253
• Molar Refractivity: 41.2335 cm^3
• Polarizability: 15.238177 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%