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

• ChemBase ID: 284462
• Molecular Formular: C7H4ClN3O4S
• Molecular Mass: 261.64236
• Monoisotopic Mass: 260.9611043
• SMILES: S(=O)(=O)(c1cc2c(=O)[nH]c(=O)[nH]c2nc1)Cl
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClN3O4S/c8-16(14,15)3-1-4-5(9-2-3)10-7(13)11-6(4)12/h1-2H,(H2,9,10,11,12,13)
• InChIKey: QUOKVTMCGVIFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056455
• PubChem SID: 180669993
• PubChem CID: 73994637

CALCULATED PROPERTIES

• Acid pKa: 8.877941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71985596
• LogD (pH = 7.4): 0.7059923
• Log P: 0.72003573
• Molar Refractivity: 56.1269 cm^3
• Polarizability: 20.99819 Å^3
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): -2.008

Product Information

• Purity: 95%