1-ethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride

• ChemBase ID: 277313
• Molecular Formular: C9H8ClN3O4S
• Molecular Mass: 289.69552
• Monoisotopic Mass: 288.99240443
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClN3O4S/c1-2-13-7-6(8(14)12-9(13)15)3-5(4-11-7)18(10,16)17/h3-4H,2H2,1H3,(H,12,14,15)
• InChIKey: MNKBODDXCBQASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• IUPAC Traditional name: 1-ethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• Synonyms: 1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686416
• PubChem SID: 164333223
• PubChem CID: 54594606

CALCULATED PROPERTIES

• Acid pKa: 8.836757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29071206
• LogD (pH = 7.4): 0.27548805
• Log P: 0.29090974
• Molar Refractivity: 63.9914 cm^3
• Polarizability: 24.596613 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.489

Product Information

• Purity: 95%