2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride

• ChemBase ID: 17449
• Molecular Formular: C8H5ClN2O4S
• Molecular Mass: 260.6543
• Monoisotopic Mass: 259.96585533
• SMILES: c12c([nH]c(=O)[nH]c2=O)ccc(c1)S(=O)(=O)Cl
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClN2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• InChIKey: LEFXQSDJQGOMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride
• IUPAC Traditional name: 2,4-dioxo-1,3-dihydroquinazoline-6-sulfonyl chloride
• Synonyms: 2,4-Dioxo-1,2,3,4-tetrahydro-quinazoline-6-sulfonyl chloride; 2,4-Dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride; 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonyl chloride; 2,4-二羰基-1,2,3,4-四氢喹唑啉-6-磺酰氯

Database IDs

• CAS Number: 56044-12-3
• MDL Number: MFCD07186482
• PubChem SID: 160980756
• PubChem CID: 3162025

CALCULATED PROPERTIES

• Acid pKa: 9.276032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3431787
• LogD (pH = 7.4): 1.3375801
• Log P: 1.3432506
• Molar Refractivity: 57.9703 cm^3
• Polarizability: 21.783924 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): -1.434

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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-P501A

Product Information

• Purity: 95%; 97%