2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 19199
• Molecular Formular: C6H7ClN2O3S2
• Molecular Mass: 254.71438
• Monoisotopic Mass: 253.95866177
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(c(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H7ClN2O3S2/c1-3-5(14(7,11)12)13-6(8-3)9-4(2)10/h1-2H3,(H,8,9,10)
• InChIKey: NXGKPRKPUCSEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride; 2-Acetamido-4-methyl-5-thiazolesulfonyl chloride; 2-Acetylamino-4-methyl-thiazole-5-sulfonyl chloride; 2-乙酰氨基-4-甲基-5-噻唑磺酰氯

Database IDs

• CAS Number: 69812-29-9
• EC Number: 274-127-7
• MDL Number: MFCD00005320
• PubChem SID: 24846785; 160982506
• PubChem CID: 96951

CALCULATED PROPERTIES

• Acid pKa: 10.581235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7976647
• LogD (pH = 7.4): 0.79739636
• Log P: 0.79766816
• Molar Refractivity: 53.5483 cm^3
• Polarizability: 21.140972 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C; 161-164 °C(lit.)
• Hydrophobicity(logP): -1.076

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H7ClN2O3S2

DETAILS

Sigma Aldrich - 107859

Packaging
1 g in glass bottle