pyridine-3-sulfonic acid

• ChemBase ID: 69910
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: c1c(cccn1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
• InChIKey: DVECLMOWYVDJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-sulfonic acid
• IUPAC Traditional name: 3-pyridinesulfonic acid
• Synonyms: 3-Pyridinesulfonic acid; PYRIDINE-3-SULFONIC ACID; 3-Pyridinesulfonic acid; Pyridine-3-sulphonic acid; 3-Pyridinesulfonic acid; Pyridine-3-sulfonic acid; 3-吡啶磺酸; 吡啶-3-磺酸

Database IDs

• CAS Number: 636-73-7
• EC Number: 211-265-9
• MDL Number: MFCD00006381
• Beilstein Number: 120822
• PubChem SID: 24898769; 24888055; 162035635
• PubChem CID: 69468

CALCULATED PROPERTIES

• Acid pKa: -4.542854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4315596
• LogD (pH = 7.4): -2.439809
• Log P: -2.225057
• Molar Refractivity: 34.5236 cm^3
• Polarizability: 14.125257 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); ca 350°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive; IRRITANT; Light Sensitive
• RTECS: UT7920000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2585; UN2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; R:34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (T); 95+%; 98%; 98+%
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C5H5NO3S

DETAILS

MP Biomedicals - 02102763

Crystalline
Niacin Antagonist

MP Biomedicals - 05218513

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 82820

Packaging
25, 100 g in glass bottle

Sigma Aldrich - P64804

Packaging
5, 25 g in glass bottle