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

• ChemBase ID: 24713
• Molecular Formular: C4H3ClN2O4S
• Molecular Mass: 210.59562
• Monoisotopic Mass: 209.95020527
• SMILES: c1(S(=O)(=O)Cl)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H3ClN2O4S/c5-12(10,11)2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: FQHNJCWWBKYCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 2,4-dioxo-1,3-dihydropyrimidine-5-sulfonyl chloride
• Synonyms: 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride; 2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonyl chloride; 2,4-二羰基-1,2,3,4-四氢嘧啶-5-磺酰氯

Database IDs

• CAS Number: 28485-18-9
• MDL Number: MFCD06655485; MFCD20502674
• PubChem SID: 160988020
• PubChem CID: 234620

CALCULATED PROPERTIES

• Acid pKa: 8.383643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8528079
• LogD (pH = 7.4): -0.89463854
• Log P: -0.852247
• Molar Refractivity: 40.15 cm^3
• Polarizability: 16.052486 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: -0.899
• Hydrophobicity(logP): -3.028

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 95+%; 97%