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

• ChemBase ID: 277307
• Molecular Formular: C12H14ClN3O4S
• Molecular Mass: 331.77526
• Monoisotopic Mass: 331.03935462
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cn2)CCCC)C
• Canonical SMILES: CCCCn1c2ncc(cc2c(=O)n(c1=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C12H14ClN3O4S/c1-3-4-5-16-10-9(11(17)15(2)12(16)18)6-8(7-14-10)21(13,19)20/h6-7H,3-5H2,1-2H3
• InChIKey: NOXQAIGXTGXMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686410
• PubChem SID: 164333217
• PubChem CID: 54594600

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4816768
• LogD (pH = 7.4): 1.4816768
• Log P: 1.4816768
• Molar Refractivity: 78.0131 cm^3
• Polarizability: 30.027998 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.203

Product Information

• Purity: 95%