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

• ChemBase ID: 116035
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(nc(no1)C)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)c1onc(n1)C
• InChI: InChI=1S/C8H8N4O/c1-5-3-10-7(4-9-5)8-11-6(2)12-13-8/h3-4H,1-2H3
• InChIKey: ZZFWXESQCIDPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091819
• PubChem SID: 162101656
• PubChem CID: 52903741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47728443
• LogD (pH = 7.4): 0.47728592
• Log P: 0.47728595
• Molar Refractivity: 56.3058 cm^3
• Polarizability: 17.498207 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.01953

Product Information

• Purity: 95+%