2-oxo-2H-1,3,4λ5-[1,3,4λ5]oxathiazolo[4,5-a][1λ5]pyridin-4-ylium chloride

• ChemBase ID: 149276
• Molecular Formular: C6H4ClNO2S
• Molecular Mass: 189.61946
• Monoisotopic Mass: 188.96512705
• SMILES: c1cc[n+]2c(c1)oc(=O)s2.[Cl-]
• Canonical SMILES: O=c1oc2[n+](s1)cccc2.[Cl-]
• InChI: InChI=1S/C6H4NO2S.ClH/c8-6-9-5-3-1-2-4-7(5)10-6;/h1-4H;1H/q+1;/p-1
• InChIKey: PVTYXZXONFHZCV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-1,3,4λ^5-[1,3,4λ^5]oxathiazolo[4,5-a][1λ^5]pyridin-4-ylium chloride
• IUPAC Traditional name: 2-oxo-1,3,4λ^5-[1,3,4λ^5]oxathiazolo[4,5-a][1λ^5]pyridin-4-ylium chloride
• Synonyms: 2-Oxo[1,4,2]oxathiazolo[2,3-a]pyridinium chloride; 1-Oxa-2-oxo-3-thiaindolizinium chloride; 氯化 2-氧代[1,4,2]噁噻唑并[2,3-a]吡啶鎓; 1-氧杂-2-氧代-3-硫杂中氮茚氯盐

Database IDs

• CAS Number: 89025-51-4
• PubChem SID: 24862418; 162243444
• PubChem CID: 71311400

CALCULATED PROPERTIES

• Acid pKa: 17.066298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0534294
• LogD (pH = 7.4): -1.0534294
• Log P: -1.0534294
• Molar Refractivity: 38.5264 cm^3
• Polarizability: 14.716387 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C6H4ClNO2S

DETAILS

Sigma Aldrich - 364207

Packaging
5 g in glass bottle