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

• ChemBase ID: 267579
• Molecular Formular: C9H8ClN3O4S
• Molecular Mass: 289.69552
• Monoisotopic Mass: 288.99240443
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)Cl)cn2)C)C
• Canonical SMILES: Cn1c(=O)c2cc(cnc2n(c1=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClN3O4S/c1-12-7-6(8(14)13(2)9(12)15)3-5(4-11-7)18(10,16)17/h3-4H,1-2H3
• InChIKey: OHOWJILXMPMPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547584
• PubChem SID: 164323489
• PubChem CID: 47003043

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15777785
• LogD (pH = 7.4): 0.15777785
• Log P: 0.15777785
• Molar Refractivity: 64.1395 cm^3
• Polarizability: 24.596506 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -1.384

Product Information

• Purity: 95%