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[ CAS No. 517-21-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 517-21-5
Chemical Structure| 517-21-5
Structure of 517-21-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 517-21-5 ]

CAS No. :517-21-5 MDL No. :MFCD00007516
Formula : C2H4Na2O8S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXUKAXFDABMVND-UHFFFAOYSA-L
M.W : 266.16 Pubchem ID :2723958
Synonyms :

Calculated chemistry of [ 517-21-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.42
TPSA : 171.62 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : -19.99
Log Po/w (XLOGP3) : -3.04
Log Po/w (WLOGP) : -1.12
Log Po/w (MLOGP) : -3.31
Log Po/w (SILICOS-IT) : -2.23
Consensus Log Po/w : -5.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.62
Solubility : 1120.0 mg/ml ; 4.2 mol/l
Class : Highly soluble
Log S (Ali) : 0.0
Solubility : 266.0 mg/ml ; 0.999 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.46
Solubility : 77500.0 mg/ml ; 291.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.32

Safety of [ 517-21-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 517-21-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 517-21-5 ]
  • Downstream synthetic route of [ 517-21-5 ]

[ 517-21-5 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 452-58-4 ]
  • [ 517-21-5 ]
  • [ 322-46-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1389,1392
[2] Journal of the Chemical Society, 1955, p. 303,307
  • 2
  • [ 517-21-5 ]
  • [ 496-72-0 ]
  • [ 6344-72-5 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: at 60 - 75℃; for 1 h;
Stage #2: With sodium hydroxide In water
6-Methylquinoxaline; A solution of 3,4-diaminotoluene (Aldrich, 100 g, 0.82 mol) in 600 mL of hot water (temp. 70-75° C.) was added rapidly to a 60° C. slurry of glyoxal-sodium bisulfite adduct (Aldrich, 239.5 g, 0.9 mol, 1.1 eq) in 400 mL of water. The resulting dark-brown clear solution was heated at 60° C. for 1 hr, then 5 g (0.02 mol) of additional glyoxal adduct was added. The mixture was allowed to cool to r.t. and filtered through a paper filter. The filtrate was neutralized with 5 M aq. NaOH to pH 7.5-7.8 and then extracted with ether (4.x.400 mL). The extract was dried over Na2SO4 and concentrated on a rotary evaporator to afford 92 g of brown oil which was distilled in vacuum (bp. 100-102° C. at 10 mm Hg; Cavagnol, J. C.; Wiselogle, F. Y. J. Am. Chem. Soc. 1947, 69, 795; 86° C. at 1 mm Hg). Yield 89 g (75percent) as a pale-yellow oil.
Reference: [1] Patent: US2005/282820, 2005, A1, . Location in patent: Page/Page column 17-18
[2] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 7, p. 803 - 810
[3] Journal of the American Chemical Society, 1947, vol. 69, p. 795,796
  • 3
  • [ 517-21-5 ]
  • [ 2687-25-4 ]
  • [ 13708-12-8 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 2816,2819
  • 4
  • [ 615-72-5 ]
  • [ 517-21-5 ]
  • [ 7467-91-6 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2058,2060
[2] Chemische Berichte, 1892, vol. 25, p. 494
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 438,441
  • 5
  • [ 21304-38-1 ]
  • [ 517-21-5 ]
  • [ 50998-18-0 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 2816,2819
  • 6
  • [ 21745-41-5 ]
  • [ 517-21-5 ]
  • [ 62163-09-1 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 8, p. 663 - 670
[2] Journal of the Chemical Society, 1953, p. 2816,2819
  • 7
  • [ 59649-56-8 ]
  • [ 517-21-5 ]
  • [ 17056-99-4 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 84, p. 15458 - 15461
[2] Helvetica Chimica Acta, 1951, vol. 34, p. 427,429
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 438,441
  • 8
  • [ 517-21-5 ]
  • [ 619-05-6 ]
  • [ 6925-00-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 1, p. 71 - 85
  • 9
  • [ 517-21-5 ]
  • [ 3694-52-8 ]
  • [ 18514-76-6 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 3824
  • 10
  • [ 3240-72-0 ]
  • [ 517-21-5 ]
  • [ 487-21-8 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 802,804
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 1996,1997
[3] Journal of the Chemical Society, 1951, p. 474,478[4] Journal of the Chemical Society, 1952, p. 4219,4224
  • 11
  • [ 517-21-5 ]
  • [ 107582-20-7 ]
  • [ 6924-71-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8217 - 8231
  • 12
  • [ 131543-46-9 ]
  • [ 517-21-5 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 22, p. 3399 - 3405
[2] Journal of Heterocyclic Chemistry, 2010, vol. 47, # 5, p. 1011 - 1016
  • 13
  • [ 33259-72-2 ]
  • [ 517-21-5 ]
  • [ 155629-96-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 1, p. 161 - 166
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