1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 28620
• Molecular Formular: C11H15N3O6S
• Molecular Mass: 317.3183
• Monoisotopic Mass: 317.06815622
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H15N3O6S/c1-6-8(9(15)13-11(18)12-6)21(19,20)14-4-2-3-7(5-14)10(16)17/h7H,2-5H2,1H3,(H,16,17)(H2,12,13,15,18)
• InChIKey: ZQYUZXRSDJNQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin -5-yl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09972065
• PubChem SID: 160991927
• PubChem CID: 4290756

CALCULATED PROPERTIES

• Acid pKa: 3.6971116
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1157134
• LogD (pH = 7.4): -4.6239014
• Log P: -1.3140763
• Molar Refractivity: 71.9541 cm^3
• Polarizability: 27.861977 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false