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

• ChemBase ID: 277315
• Molecular Formular: C10H8ClN3O4S
• Molecular Mass: 301.70622
• Monoisotopic Mass: 300.99240443
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)C1CC1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1cc(cn2)S(=O)(=O)Cl)C1CC1
• InChI: InChI=1S/C10H8ClN3O4S/c11-19(17,18)6-3-7-8(12-4-6)14(5-1-2-5)10(16)13-9(7)15/h3-5H,1-2H2,(H,13,15,16)
• InChIKey: KKIFXGSTRDAPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686418
• PubChem SID: 164333225
• PubChem CID: 54594608

CALCULATED PROPERTIES

• Acid pKa: 8.828441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39946482
• LogD (pH = 7.4): 0.38395193
• Log P: 0.3996663
• Molar Refractivity: 66.454 cm^3
• Polarizability: 25.709581 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.433

Product Information

• Purity: 95%