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

• ChemBase ID: 274650
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: n1c(onc1C)COCC(=O)O
• Canonical SMILES: Cc1nc(on1)COCC(=O)O
• InChI: InChI=1S/C6H8N2O4/c1-4-7-5(12-8-4)2-11-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: HCLXDMHMZNTZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14620962
• PubChem SID: 164330560
• PubChem CID: 54593302

CALCULATED PROPERTIES

• Acid pKa: 3.220467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4503474
• LogD (pH = 7.4): -3.68058
• Log P: -0.18923323
• Molar Refractivity: 38.2772 cm^3
• Polarizability: 14.214227 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -0.959

Product Information

• Purity: 95%