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

• ChemBase ID: 18313
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(nonc1C)CC(=O)O
• Canonical SMILES: Cc1nonc1CC(=O)O
• InChI: InChI=1S/C5H6N2O3/c1-3-4(2-5(8)9)7-10-6-3/h2H2,1H3,(H,8,9)
• InChIKey: KTQDLOCXIKPNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)acetic acid
• IUPAC Traditional name: (4-methyl-1,2,5-oxadiazol-3-yl)acetic acid
• Synonyms: (4-methyl-1,2,5-oxadiazol-3-yl)acetic acid; (4-Methyl-furazan-3-yl)-acetic acid; 2-(4-methyl-1,2,5-oxadiazol-3-yl)acetic acid

Database IDs

• CAS Number: 15323-69-0
• MDL Number: MFCD06010348
• PubChem SID: 160981620
• PubChem CID: 1084925

CALCULATED PROPERTIES

• Acid pKa: 3.4383962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.333756
• LogD (pH = 7.4): -3.6758263
• Log P: -0.28294012
• Molar Refractivity: 31.9557 cm^3
• Polarizability: 11.6401005 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false