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

• ChemBase ID: 277309
• Molecular Formular: C11H12ClN3O4S
• Molecular Mass: 317.74868
• Monoisotopic Mass: 317.02370456
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(S(=O)(=O)Cl)c2)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClN3O4S/c1-2-3-4-15-9-8(10(16)14-11(15)17)5-7(6-13-9)20(12,18)19/h5-6H,2-4H2,1H3,(H,14,16,17)
• InChIKey: UDQVJROIBDPSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686412
• PubChem SID: 164333219
• PubChem CID: 54594602

CALCULATED PROPERTIES

• Acid pKa: 8.836168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2578028
• LogD (pH = 7.4): 1.2425586
• Log P: 1.2580009
• Molar Refractivity: 73.1164 cm^3
• Polarizability: 28.214098 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.431

Product Information

• Purity: 95%