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

• ChemBase ID: 269379
• Molecular Formular: C8H6ClN3O4S
• Molecular Mass: 275.66894
• Monoisotopic Mass: 274.97675437
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1cc(cn2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6ClN3O4S/c1-12-6-5(7(13)11-8(12)14)2-4(3-10-6)17(9,15)16/h2-3H,1H3,(H,11,13,14)
• InChIKey: FHJPNZYMEGEHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817564
• PubChem SID: 164325289
• PubChem CID: 50988977

CALCULATED PROPERTIES

• Acid pKa: 8.84388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06609268
• LogD (pH = 7.4): -0.08107346
• Log P: -0.065898225
• Molar Refractivity: 59.2428 cm^3
• Polarizability: 22.79451 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -2.017

Product Information

• Purity: 95%