2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid

• ChemBase ID: 116157
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1c(C2CN(C2)CC(=O)O)onc1C
• Canonical SMILES: OC(=O)CN1CC(C1)c1onc(n1)C
• InChI: InChI=1S/C8H11N3O3/c1-5-9-8(14-10-5)6-2-11(3-6)4-7(12)13/h6H,2-4H2,1H3,(H,12,13)
• InChIKey: LJQLQIKTRUTHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
• IUPAC Traditional name: [3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
• Synonyms: [3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid hydrochloride

Database IDs

• PubChem SID: 162107071
• PubChem CID: 49745119

CALCULATED PROPERTIES

• Acid pKa: 2.7378643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6350436
• LogD (pH = 7.4): -3.3138173
• Log P: -2.6127398
• Molar Refractivity: 48.0401 cm^3
• Polarizability: 17.80554 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.743

Product Information

• Purity: 95+%
• Salt Data: HCl