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

• ChemBase ID: 277310
• Molecular Formular: C10H10ClN3O4S
• Molecular Mass: 303.7221
• Monoisotopic Mass: 303.0080545
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClN3O4S/c1-2-3-14-8-7(9(15)13-10(14)16)4-6(5-12-8)19(11,17)18/h4-5H,2-3H2,1H3,(H,13,15,16)
• InChIKey: GXEFDEPXFXXDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686413
• PubChem SID: 164333220
• PubChem CID: 54594603

CALCULATED PROPERTIES

• Acid pKa: 8.836188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8132342
• LogD (pH = 7.4): 0.7979906
• Log P: 0.81343216
• Molar Refractivity: 68.5154 cm^3
• Polarizability: 26.403389 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.96

Product Information

• Purity: 95%