1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

• ChemBase ID: 50920
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: c1(c(=O)n(c(=O)n(c1)C)C)S(=O)(=O)Cl
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: SBIHCODLIXCTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl chloride
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride; 1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonyl chloride; 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonyl chloride

Database IDs

• CAS Number: 124788-36-9
• MDL Number: MFCD07366322
• PubChem SID: 162055683
• PubChem CID: 4962717

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40489486
• LogD (pH = 7.4): -0.40489486
• Log P: -0.40489486
• Molar Refractivity: 49.9434 cm^3
• Polarizability: 19.630579 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Partition Coefficient: -0.835
• Hydrophobicity(logP): -2.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%