isoquinoline-5-sulfonic acid

• ChemBase ID: 92428
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: n1cc2cccc(c2cc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
• InChIKey: YFMJTLUPSMCTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-sulfonic acid
• IUPAC Traditional name: isoquinoline-5-sulfonic acid
• Synonyms: 5-Isoquinolinesulfonic acid; Isoquinoline-5-sulfonic Acid; 5-Sulphoisoquinoline; Isoquinoline-5-sulphonic acid 97%; 5-异喹啉磺酸

Database IDs

• CAS Number: 27655-40-9
• MDL Number: MFCD00134089
• PubChem SID: 162079126; 24854785
• PubChem CID: 241599

CALCULATED PROPERTIES

• Acid pKa: -3.1815696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4351486
• LogD (pH = 7.4): -1.4502345
• Log P: -1.2354114
• Molar Refractivity: 50.9738 cm^3
• Polarizability: 21.515448 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: >300 °C(lit.); >300°C; >350°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 95%; 95+%
• Impurities: 2-5% H2SO4
• Empirical Formula (Hill Notation): C9H7NO3S

DETAILS

Sigma Aldrich - 246123

Packaging
5, 25 g in glass bottle