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[ CAS No. 22353-35-1 ] {[proInfo.proName]}

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Chemical Structure| 22353-35-1
Chemical Structure| 22353-35-1
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Product Details of [ 22353-35-1 ]

CAS No. :22353-35-1 MDL No. :MFCD00160299
Formula : C5H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QVPFLVIBWRFJDL-UHFFFAOYSA-N
M.W : 173.56 Pubchem ID :18988853
Synonyms :

Calculated chemistry of [ 22353-35-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.47
TPSA : 84.73 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.4 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.818 mg/ml ; 0.00471 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.81 mg/ml ; 0.0219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 22353-35-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22353-35-1 ]

* 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 [ 22353-35-1 ]
  • Downstream synthetic route of [ 22353-35-1 ]

[ 22353-35-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 22353-35-1 ]
  • [ 22353-38-4 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 2590,2593
  • 2
  • [ 4214-76-0 ]
  • [ 22353-35-1 ]
YieldReaction ConditionsOperation in experiment
64% With N-chloro-succinimide In toluene at 80℃; for 1 h; Inert atmosphere Under an Ar atmosphere, N-chlorosuccinimide (0.53 g,3.95 mmol) was added to a solution of compound 1 (0.50 g,3.59 mmol) in anhydrous toluene (7.18 mL). The resulting reactionmixture was stirred at 80 C for 1 h. The reaction mixture wascooled to room temperature and 15 mL of H2O was added to thismixture. It was then extracted with EtOAc, washed with sat.NaHCO3 solution, brine, concentrated under vacuum, and purifiedby column chromatography (KANTO 60 N, Hex/EtOAc = 80/20 to60/40) to give a yellow solid 2a (0.40 g, 2.30 mmol, 64percent). 1HNMR (500 MHz, DMSO-d6) d (ppm) 8.84 (d, J = 2.5 Hz, 1H), 8.35(d, J = 2.5 Hz, 1H), 7.91 (brs, 1H). 13C NMR (125 MHz, DMSO-d6) d(ppm) 112.58, 132.14, 135.01, 145.25, 159.75. HRMS (ESI-TOF, m/z) Calcd. for C5H4ClN3O2Na [M+Na]+: 195.9884, 197.9856, Found:195.9878, 197.9847.
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3853 - 3860
[2] Journal of the Chemical Society, 1951, p. 2590,2593
[3] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[4] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
[5] Journal of the Chemical Society, 1951, p. 2590,2593
[6] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[7] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
[8] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[9] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
  • 3
  • [ 51413-19-5 ]
  • [ 22353-35-1 ]
Reference: [1] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[2] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
[3] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[4] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
  • 4
  • [ 51413-19-5 ]
  • [ 64-17-5 ]
  • [ 22353-35-1 ]
Reference: [1] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[2] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
  • 5
  • [ 7647-01-0 ]
  • [ 51413-19-5 ]
  • [ 22353-35-1 ]
Reference: [1] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[2] Chem. Zentralbl., 1940, vol. 111, # II, p. 614
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