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

• ChemBase ID: 277305
• Molecular Formular: C14H10ClN3O4S
• Molecular Mass: 351.7649
• Monoisotopic Mass: 351.0080545
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1cc(cn2)S(=O)(=O)Cl)Cc1ccccc1
• InChI: InChI=1S/C14H10ClN3O4S/c15-23(21,22)10-6-11-12(16-7-10)18(14(20)17-13(11)19)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,19,20)
• InChIKey: VXACGUKPZXZUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686408
• PubChem SID: 164333215
• PubChem CID: 54594598

CALCULATED PROPERTIES

• Acid pKa: 8.825544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.658372
• LogD (pH = 7.4): 1.6427573
• Log P: 1.6585749
• Molar Refractivity: 83.8554 cm^3
• Polarizability: 32.201435 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%