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

• ChemBase ID: 277314
• Molecular Formular: C11H12ClN3O4S
• Molecular Mass: 317.74868
• Monoisotopic Mass: 317.02370456
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cn2)CCC)C
• Canonical SMILES: CCCn1c2ncc(cc2c(=O)n(c1=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClN3O4S/c1-3-4-15-9-8(10(16)14(2)11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,3-4H2,1-2H3
• InChIKey: GTDFCKZZZXZDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686417
• PubChem SID: 164333224
• PubChem CID: 54594607

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0371082
• LogD (pH = 7.4): 1.0371082
• Log P: 1.0371082
• Molar Refractivity: 73.4121 cm^3
• Polarizability: 28.21391 Å^3
• Polar Surface Area: 87.65 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.326

Product Information

• Purity: 95%