3-ethyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

• ChemBase ID: 276311
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1C(=O)C(Nc2c1cccn2)CC
• Canonical SMILES: CCC1Nc2ncccc2NC1=O
• InChI: InChI=1S/C9H11N3O/c1-2-6-9(13)12-7-4-3-5-10-8(7)11-6/h3-6H,2H2,1H3,(H,10,11)(H,12,13)
• InChIKey: VNVUICGDHURYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 3-ethyl-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 3-ethyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD19382130
• PubChem SID: 164332221
• PubChem CID: 54594124

CALCULATED PROPERTIES

• Acid pKa: 11.914602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3792977
• LogD (pH = 7.4): 0.8417029
• Log P: 0.85313505
• Molar Refractivity: 51.7302 cm^3
• Polarizability: 18.41515 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%