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[ CAS No. 17852-52-7 ] {[proInfo.proName]}

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Chemical Structure| 17852-52-7
Chemical Structure| 17852-52-7
Structure of 17852-52-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17852-52-7 ]

CAS No. :17852-52-7 MDL No. :MFCD00052262
Formula : C6H10ClN3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :IKEURONJLPUALY-UHFFFAOYSA-N
M.W :223.68 Pubchem ID :2794567
Synonyms :

Calculated chemistry of [ 17852-52-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 51.61
TPSA : 106.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -1.48
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 6.78 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.66 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 4.92 mg/ml ; 0.022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 17852-52-7 ]

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 [ 17852-52-7 ]

* 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 [ 17852-52-7 ]
  • Downstream synthetic route of [ 17852-52-7 ]

[ 17852-52-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 63-74-1 ]
  • [ 17852-52-7 ]
YieldReaction ConditionsOperation in experiment
55%
Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 4℃; for 0.5 h;
Stage #2: at 0℃; for 4 h;
Compound 30c, 3-[1-{p-(Sulfonamido)phenyl}-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid., was synthesized by the method depicted in FIG. 2. Briefly, 4'-methylacetophenone and succinnic hydride were reacted in the presence of lithium diisopropanolamine (LDA) and tetrahydrofuran (THF) for 1 hour at -78° C. to produce p-tolyl-4,6-dioxohexanoic acid as a white solid (66percent yield). Also sulfanilamide has reacted with sodium nitrite (NaNO2) and concentrated hydrochloric acid at 0-4° C. for 30 minutes, after which tin(II) chloride (SnCl2) was added and the reaction allowed to continue for an additional 4 hours at 0° C. to produce 4-sulfonamidophenylhydrazine hydrochloride as a pale yellow solid (55percent yield). The 4,6,dioxo-6-p-tolylhexanoic acid and the 4-sulfonamidophenylhydrazine hydrochloride were then complexed for 16 hours at room temperature in the presence of triethanolamine (TEA) in methanol to produce Compound 30c as a yellow solid (76percent yield).
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 18, p. 4444 - 4452
[2] Organic Letters, 2012, vol. 14, # 19, p. 5030 - 5033,4
[3] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 4, p. 913 - 922
[4] Patent: US2007/292352, 2007, A1, . Location in patent: Page/Page column 45-46
[5] Patent: US2003/236294, 2003, A1, . Location in patent: Page 9
[6] Patent: US2003/109709, 2003, A1,
[7] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 9, p. 2997 - 3004
[8] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 16, p. 3295 - 3300
[9] Research on Chemical Intermediates, 2017, vol. 43, # 1, p. 271 - 281
  • 2
  • [ 35282-78-1 ]
  • [ 17852-52-7 ]
Reference: [1] Research on Chemical Intermediates, 2017, vol. 43, # 1, p. 271 - 281
  • 3
  • [ 17852-52-7 ]
  • [ 959-33-1 ]
  • [ 71203-35-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 245 - 249
  • 4
  • [ 17852-52-7 ]
  • [ 71203-35-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 245 - 249
  • 5
  • [ 17852-52-7 ]
  • [ 170570-77-1 ]
  • [ 169590-41-4 ]
YieldReaction ConditionsOperation in experiment
93.1% for 16 h; Reflux Dissolve 7.0 g (28.4 mmol) of 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)-1,3-butanedione in 150 ml of ethanol and add 7.4 g (33 mmol) of 4 The sulfonamide phenylhydrazine hydrochloride was stirred under reflux for 16 hours. The reaction solution was allowed to cool, and water was added until the crystal slowly precipitated. The product was dried by suction and dried to give a pale yellow product. Yield 87percent.
87% for 16 h; Heating / reflux 4,4-Difluoro-1-(3-fluoro-4-methoxyphenyl)-butane-1,3-dione from Step 2 (7.0 g, 28.4 mmol) was dissolved in ethanol (150 mL). To the stirred mixture was added 4-sulphonamidophenyl hydrazine hydrochloride (7.4 g, 33 mmol) and stirred at reflux overnight (16 hours). The mixture was cooled and water was added until crystals slowly appeared. The product was isolated by filtration and air dried to provide the desired product as a light tan solid (9.8 g, 87percent): mp 159-161 °C. Anal. Calc'd. for C17H14N3SO3F3: C, 51.38; H, 3.55; N, 10.57. Found: C, 51.46; H, 3.52; N, 10.63.
Reference: [1] Patent: CN107686465, 2018, A, . Location in patent: Paragraph 0043; 0065; 0066
[2] Patent: US6342510, 2002, B1, . Location in patent: Page column 28 - 29
[3] Journal of Medicinal Chemistry, 1997, vol. 40, # 9, p. 1347 - 1365
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