hydroxy(pyridin-2-yl)methanesulfonic acid

• ChemBase ID: 104574
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: OC(c1ccccn1)S(=O)(=O)O
• Canonical SMILES: OC(S(=O)(=O)O)c1ccccn1
• InChI: InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)
• InChIKey: NXUYDMFMNBZBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydroxy(pyridin-2-yl)methanesulfonic acid
• IUPAC Traditional name: hydroxy(pyridin-2-yl)methanesulfonic acid
• Synonyms: (2-Pyridyl)hydroxymethanesulfonic acid; α-Hydroxy-2-pyridinemethanesulfonic acid; 2-PYRIDYLHYDROXY-METHANESULFONIC ACID; 2-PYRIDYLHYDROXYMETHANESULFONIC ACID; (2-吡啶基)羟基甲磺酸; α-羟基-2-吡啶甲磺酸

Database IDs

• CAS Number: 3343-41-7
• EC Number: 222-089-7
• MDL Number: MFCD00006307
• PubChem SID: 24888400; 162093065
• PubChem CID: 95465

CALCULATED PROPERTIES

• Acid pKa: -2.0782933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.593122
• LogD (pH = 7.4): -2.5808823
• Log P: -2.826478
• Molar Refractivity: 40.0348 cm^3
• Polarizability: 16.666025 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-227 °C (subl.)(lit.); 224-227 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 2585 8/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H7NO4S

DETAILS

MP Biomedicals - 02156457

Purity: 98%

MP Biomedicals - 05217991

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 856169

Application
Inhibitor of photosynthesis.
Packaging
10 g in glass bottle