1-[(4-methylphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride

• ChemBase ID: 277316
• Molecular Formular: C15H12ClN3O4S
• Molecular Mass: 365.79148
• Monoisotopic Mass: 365.02370456
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(=O)[nH]c(=O)c2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C15H12ClN3O4S/c1-9-2-4-10(5-3-9)8-19-13-12(14(20)18-15(19)21)6-11(7-17-13)24(16,22)23/h2-7H,8H2,1H3,(H,18,20,21)
• InChIKey: FKAGCAUSKLWAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-sulfonyl chloride
• Synonyms: 1-(4-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686419
• PubChem SID: 164333226
• PubChem CID: 54594609

CALCULATED PROPERTIES

• Acid pKa: 8.825544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1717935
• LogD (pH = 7.4): 2.1561787
• Log P: 2.1719964
• Molar Refractivity: 88.8966 cm^3
• Polarizability: 33.9507 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%