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[ CAS No. 1191453-81-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1191453-81-2
Chemical Structure| 1191453-81-2
Chemical Structure| 1191453-81-2
Structure of 1191453-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191453-81-2 ]

CAS No. :1191453-81-2 MDL No. :MFCD19207885
Formula : C4H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :SEVSLCCFKWIBBN-UHFFFAOYSA-N
M.W : 131.56 Pubchem ID :21279999
Synonyms :

Calculated chemistry of [ 1191453-81-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.9
TPSA : 43.84 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.65
Solubility : 2.92 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 5.82 mg/ml ; 0.0443 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 12.6 mg/ml ; 0.0959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1191453-81-2 ]

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

Application In Synthesis of [ 1191453-81-2 ]

* 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 [ 1191453-81-2 ]

[ 1191453-81-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89088-52-8 ]
  • [ 1191453-81-2 ]
YieldReaction ConditionsOperation in experiment
93% With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water at 105℃; for 48 h; A Seal Tube was charged with 5-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)-1- methyl-1H-pyrazole 76c (0.50 g, 2.38 mmol) in EtOH (20 mL) and hydroxylamine hydrochloride (0.83 g, 12.0 mmol) in EtOH (5 mL) drop wise followed by drop wise addition of potassium hydroxide (0.30 g, 6.0 mmol) dissolved in water (10 mL). The reaction mixture was heated at 105°C for 2 days. Reaction was monitored by TLC. Reaction mixture was concentrated fully to obtained crude, which was purified by column chromatography (Si02), eluting with 0-30percent EtOAc-hexane to obtain 5-chloro-1- methyl-1H-pyrazol-3-amine precursor-45 (0.29 g, 93percent yield) as yellow liquid. ‘H NMR (400 MHz, DMSO-d6): ö 5.49 (s, 1H), 4.74 (s, 2H), 3.51 (s, 3H).MS: 131.94 (M+H).
15% With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water at 105℃; for 48 h; A mixture of hydroxylamine hydrochloride (608.5 mg, 8.75 mmol) in ethanol (6.5 mL) was treated with a solution of potassium hydroxide (247.6 mg, 4.41 mmol) in water (3.6 mL) and ethanol (3.6 mL) followed by addition of 5-chloro-3-(2,5-dimethyl-pyrrol-1-yl)-1-methyl-1H-pyrazole (0.36 g, 1.75 mmol). The resulting reaction mixture was heated in a sealed tube at 105° C. for 2 d. After this time, the reaction was cooled to 25° C. The reaction was then diluted with water (50 mL) and extracted with diethyl ether (3.x.50 mL) and methylene chloride (1.x.50 mL). The combined organics were washed with a saturated aqueous sodium bicarbonate solution (4.x.50 mL), water (1.x.50 mL), a saturated aqueous sodium chloride solution (1.x.50 mL), dried over magnesium sulfate, filtered, rinsed with methylene chloride and concentrated in vacuo. Silica gel column chromatography (AnaLogix, 40 g, 10-100percent ethyl acetate/hexanes) afforded 5-chloro-1-methyl-1H-pyrazol-3-ylamine (34.9 mg, 15percent) as an orange solid; ES+-HRMS m/e calcd for C4H6N4Cl [M+H+] 132.0323, found 132.0323.
Reference: [1] Patent: WO2015/25197, 2015, A1, . Location in patent: Paragraph 000153
[2] Patent: US2009/264434, 2009, A1, . Location in patent: Page/Page column 43
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