5-methylpyridine-2-sulfonamide

• ChemBase ID: 65499
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(ccc(cn1)C)S(=O)(=O)N
• Canonical SMILES: Cc1ccc(nc1)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S/c1-5-2-3-6(8-4-5)11(7,9)10/h2-4H,1H3,(H2,7,9,10)
• InChIKey: HXURYNQXMBRJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-sulfonamide
• IUPAC Traditional name: 5-methylpyridine-2-sulfonamide
• Synonyms: 5-Methylpyridine-2-sulfonamide; 5-Methyl-2-pyridinesulfonamide; 5-Methyl-2-pyridinesulfonamide; 5-甲基-2-吡啶磺酰胺

Database IDs

• CAS Number: 65938-77-4
• MDL Number: MFCD00661363
• Beilstein Number: 389057
• PubChem SID: 162031238; 24850055
• PubChem CID: 3614199

CALCULATED PROPERTIES

• Acid pKa: 9.166568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46940014
• LogD (pH = 7.4): 0.46295902
• Log P: 0.46948308
• Molar Refractivity: 41.4137 cm^3
• Polarizability: 16.533918 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 361°C
• Density: 1.346
• Refractive Index: 1.564

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

• Purity: ≥97%; 98%
• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - 17108

Packaging
5 g in poly bottle