2,5-dihydroxybenzene-1-sulfonic acid; diethylamine

• ChemBase ID: 54798
• Molecular Formular: C10H17NO5S
• Molecular Mass: 263.31068
• Monoisotopic Mass: 263.08274365
• SMILES: S(=O)(=O)(c1cc(ccc1O)O)O.N(CC)CC
• Canonical SMILES: Oc1ccc(c(c1)S(=O)(=O)O)O.CCNCC
• InChI: InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3
• InChIKey: HBGOLJKPSFNJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxybenzene-1-sulfonic acid; diethylamine
• IUPAC Traditional name: 2,5-dihydroxybenzenesulfonic acid; diethylamine
• Synonyms: 2,5-Dihydroxybenzenesulfonic Acid N-Ethylethanamine Salt; 2,5-Dihydroxybenzene-sulfonic Acid Diethylamine Salt; Aglumin; Altodor; Biosinon; Cyclonamine; Dicinone; Dicynene; Dicynone; Diethylammonium 2,5-Dihydroxybenzenesulfonate; E 141; Eselin; Etamsylate; Ethamsylate; Hemsyl; K-Stat; MD 141; Sylate; Ethamsylate; 2,5-Dihydroxybenzenesulfonic acid N-ethylethanamine (1:1)

Database IDs

• CAS Number: 2624-44-4
• MDL Number: MFCD00867499
• PubChem SID: 162059561
• PubChem CID: 17506

CALCULATED PROPERTIES

• Acid pKa: -2.776089
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1794156
• LogD (pH = 7.4): -1.1824791
• Log P: 1.1970218
• Molar Refractivity: 40.6423 cm^3
• Polarizability: 16.315115 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - E889950

Hemostatic.

REFERENCES

• Estrada, E., et al.: Bioorg. Med. Chem., 8, 2755 (2000)
• Du, X., et al.: J. Med. Chem., 45, 2695 (2000)
• Hamilton, C., et al.: Biochem. J., 369, 529 (2000)