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[ CAS No. 5193-03-3 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 5193-03-3
Chemical Structure| 5193-03-3
Chemical Structure| 5193-03-3
Structure of 5193-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5193-03-3 ]

CAS No. :5193-03-3 MDL No. :MFCD00214724
Formula : C5H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :HFTSPKIAXHZROA-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :320004
Synonyms :

Calculated chemistry of [ 5193-03-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.45
TPSA : 50.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.35 mg/ml ; 0.0094 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.27 mg/ml ; 0.00885 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.705 mg/ml ; 0.00491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 5193-03-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501 UN#:2811
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5193-03-3 ]

* 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 [ 5193-03-3 ]
  • Downstream synthetic route of [ 5193-03-3 ]

[ 5193-03-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2402-78-0 ]
  • [ 5193-03-3 ]
YieldReaction ConditionsOperation in experiment
64% With hydrazine hydrate In ethanol at 100℃; for 4 h; Compound 35 (50.0 g, 0.34 mol) in a mixture of 80percent of hydrazine monohydrate solution (120 mL, 1.92 mol) and ethanol (200 mL) was heated at 100 °C for 4 hours. TLC showed compound 35 was consumed completely. The solution was allowed to cool to room temperature, and evaporated to dryness. The residue was purified by recrystallization from petroleum ether to yield compound 36 as a white solid (31.0 g, 64 percent). ‘H NMR (400 MHz, CDC13) ö 7.42 (dd, J= 7.2 Hz, 0.4 Hz, 1H), 6.65 (t, J= 7.2 Hz, 2H), 6.14 (s, 1H), 3.63 (s, 2H).
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 2, p. 246 - 256
[2] Patent: US2003/187014, 2003, A1,
[3] Patent: WO2014/201127, 2014, A2, . Location in patent: Paragraph 00582
[4] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2006, vol. 65, # 1, p. 206 - 214
[5] Patent: US4997835, 1991, A,
[6] Patent: US4622401, 1986, A,
[7] Patent: US4775762, 1988, A,
[8] Patent: US4260767, 1981, A,
[9] Patent: US4347251, 1982, A,
[10] Patent: WO2012/122340, 2012, A1, . Location in patent: Page/Page column 52
[11] Arzneimittel-Forschung/Drug Research, 2012, vol. 62, # 8, p. 372 - 377
[12] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 6, p. 1743 - 1747
  • 2
  • [ 4774-14-5 ]
  • [ 5193-03-3 ]
YieldReaction ConditionsOperation in experiment
74% at 100℃; for 2 h; General procedure: (0.1mole) of 2-halo nitrogen heterocycle and (0.5 mole) of hydrazine hydrate were mixed together in a 250mL round bottom flask equipped with reflux condenser and wereheated at 100oC, progress of the reaction was monitored byTLC. After completion of the reaction the reaction mixture was cooled to (-5-0oC) for 14hr and the precipitated solid was filtered and washed with two 5ml portions of ice coldwater and dried to give the compound 1 in good yield.
Reference: [1] Letters in Organic Chemistry, 2013, vol. 10, # 5, p. 348 - 352
  • 3
  • [ 5193-03-3 ]
  • [ 122-51-0 ]
  • [ 27187-13-9 ]
YieldReaction ConditionsOperation in experiment
53%
Stage #1: for 4 h; Heating / reflux
Stage #2: Heating / reflux
Stage #3: With sodium hydroxide In water
Charge a 125 mL round-bottomed flask with 2-chloro-6-hydrazinylpyridine (3.0 g, 20.9 rnmol), triethoxymethane (20 mL, 120.2 mmol). The mixture was heated at reflux for 4 hours and allowed to cool to ambient temperature overnight. The mixture was concentrated to dryness and 50 ml POCl3 was added. The mixture was refluxed overnight. The reaction was quenched over ice and washed with CH2Cl2. The aqueous layer was adjusted to pH 6 with IN NaOH and extracted with CH2Cl2 and the organics concentrated and purified on Si gel eluting with 100 percent EtOAc (500 ml) followed by 5 percent MeOH/CH2Cl2 to give 5-chloro- [l,2,4]triazolo[4,3-a]pyridine (1.73 g, 11.25 mmol, 53 percent yield) as a solid.
Reference: [1] Patent: WO2008/118718, 2008, A2, . Location in patent: Page/Page column 119
  • 4
  • [ 5193-03-3 ]
  • [ 27187-13-9 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2012, vol. 62, # 8, p. 372 - 377
  • 5
  • [ 5193-03-3 ]
  • [ 75-36-5 ]
  • [ 885267-14-1 ]
Reference: [1] Patent: US4260767, 1981, A,
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