5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile

• ChemBase ID: 274950
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: n1c(c(nc(c1O)CC)C#N)C#N
• Canonical SMILES: N#Cc1nc(CC)c(nc1C#N)O
• InChI: InChI=1S/C8H6N4O/c1-2-5-8(13)12-7(4-10)6(3-9)11-5/h2H2,1H3,(H,12,13)
• InChIKey: IYJMZYHPDQHTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile
• Synonyms: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile

Database IDs

• MDL Number: MFCD18839026
• PubChem SID: 164330860
• PubChem CID: 13018990

CALCULATED PROPERTIES

• Acid pKa: 8.82866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1443913
• LogD (pH = 7.4): 1.1289243
• Log P: 1.1445922
• Molar Refractivity: 43.9562 cm^3
• Polarizability: 16.494335 Å^3
• Polar Surface Area: 93.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.703

Product Information

• Purity: 95%