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

• ChemBase ID: 272959
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1nc(oc1C)CCCC(=O)O
• Canonical SMILES: Cc1nnc(o1)CCCC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-5-8-9-6(12-5)3-2-4-7(10)11/h2-4H2,1H3,(H,10,11)
• InChIKey: OQVHTYCPPMRELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11934602
• PubChem SID: 164328869
• PubChem CID: 39236299

CALCULATED PROPERTIES

• Acid pKa: 3.9202883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1159036
• LogD (pH = 7.4): -3.732747
• Log P: -0.52975357
• Molar Refractivity: 41.3593 cm^3
• Polarizability: 15.238554 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.227

Product Information

• Purity: 95%