3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 10508
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: o1c(nc(n1)c1nccnc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C9H8N4O3/c14-8(15)2-1-7-12-9(13-16-7)6-5-10-3-4-11-6/h3-5H,1-2H2,(H,14,15)
• InChIKey: DMKXMTRMGQYKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-Pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propionic acid; 3-[3-(Pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]-propanoic acid

Database IDs

• CAS Number: 849925-05-9
• MDL Number: MFCD03426086
• PubChem SID: 160973815
• PubChem CID: 2761153

CALCULATED PROPERTIES

• Acid pKa: 3.807444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6215547
• LogD (pH = 7.4): -3.2165437
• Log P: 0.07431179
• Molar Refractivity: 62.7334 cm^3
• Polarizability: 20.11064 Å^3
• Polar Surface Area: 102.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >155°C(dec); >155(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false