methyl 2,4-dioxo-4-(pyridin-3-yl)butanoate

• ChemBase ID: 33794
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C(=O)(CC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C10H9NO4/c1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7/h2-4,6H,5H2,1H3
• InChIKey: RDKSBIHJNITCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: methyl 2,4-dioxo-4-(pyridin-3-yl)butanoate
• Synonyms: Methyl 2,4-dioxo-4-pyridin-3-ylbutanoate

Database IDs

• CAS Number: 23424-36-4
• MDL Number: MFCD06245328
• PubChem SID: 160997101
• PubChem CID: 2771616

CALCULATED PROPERTIES

• Acid pKa: 8.626723
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8733333
• LogD (pH = 7.4): 0.8488778
• Log P: 0.8738964
• Molar Refractivity: 50.7631 cm^3
• Polarizability: 19.613087 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.197

Safety Information

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

Product Information

• Purity: 95%