6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase ID: 253745
• Molecular Formular: C4H4ClN3O4S
• Molecular Mass: 225.61026
• Monoisotopic Mass: 224.9611043
• SMILES: c1(c([nH]c(=O)[nH]c1=O)N)S(=O)(=O)Cl
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Cl
• InChI: InChI=1S/C4H4ClN3O4S/c5-13(11,12)1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
• InChIKey: XDJVWHKFCVWDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 4-amino-2,6-dioxo-1,3-dihydropyrimidine-5-sulfonyl chloride
• Synonyms: 6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09702304
• PubChem SID: 164309655
• PubChem CID: 16228945

CALCULATED PROPERTIES

• Acid pKa: 8.283431
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3541532
• LogD (pH = 7.4): -1.4061807
• Log P: -1.3534464
• Molar Refractivity: 53.086 cm^3
• Polarizability: 17.229149 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.755

Product Information

• Purity: 95%