8-ethoxyquinoline-5-sulfonic acid

• ChemBase ID: 156320
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: CCOc1ccc(c2c1nccc2)S(=O)(=O)O
• Canonical SMILES: CCOc1ccc(c2c1nccc2)S(=O)(=O)O
• InChI: InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)
• InChIKey: YAMVZYRZAMBCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxyquinoline-5-sulfonic acid
• IUPAC Traditional name: actinoquinol
• Synonyms: 8-Ethoxy-5-quinolinesulfonic acid; 8-Ethoxyquinoline-5-sulfonic acid monohydrate; 8-乙氧基喹啉-5-磺酸

Database IDs

• CAS Number: 15301-40-3
• EC Number: 239-334-9
• MDL Number: MFCD00065059
• Beilstein Number: 225878
• PubChem SID: 24845342; 162250458
• PubChem CID: 23674

CALCULATED PROPERTIES

• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: -3.7618988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86546665
• LogD (pH = 7.4): -0.8654551
• Log P: -0.9682433
• Molar Refractivity: 61.8136 cm^3
• Polarizability: 25.897009 Å^3

PROPERTIES

Physical Property

• Melting Point: ca 296°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 99%
• Empirical Formula (Hill Notation): C11H11NO4S