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[ CAS No. 60480-83-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60480-83-3
Chemical Structure| 60480-83-3
Structure of 60480-83-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 60480-83-3 ]

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Product Details of [ 60480-83-3 ]

CAS No. :60480-83-3 MDL No. :MFCD00013381
Formula : C8H13ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLGXGLXFBMIVPU-UHFFFAOYSA-N
M.W : 172.66 Pubchem ID :16213059
Synonyms :

Calculated chemistry of [ 60480-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.55
TPSA : 38.05 ?2

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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.197 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.125 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.254 mg/ml ; 0.00147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 60480-83-3 ]

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 [ 60480-83-3 ]

* 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.

  • Downstream synthetic route of [ 60480-83-3 ]

[ 60480-83-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 60480-83-3 ]
  • [ 17823-69-7 ]
  • 5-amino-4-carboxamido-1-(2,4-dimethylphenyl)-3-(methylthio)pyrazole [ No CAS ]
  • 2
  • [ 186534-02-1 ]
  • [ 60480-83-3 ]
  • C16H20N4*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
for 0.166667h;Inert atmosphere; 10052] In 10 mL of methanol was dissolved 2,4-dimeth- ylphenylhydrazide hydrochloride (1.72 g, 10 mmol). To the solution, <strong>[186534-02-1]3,5,6-trimethylpyrazine-2-carbaldehyde</strong> (1.50 g, 12 mmol) was added with an ice-bath under the protection of N2. After the mixture was stirred for 10 mm, a lot of brick red precipitate showed and the reaction was then complete. The mixture was filtered through a suction funnel, and the brick red solid was transferred to a vacuum oven to be dried for using directly in the next reaction step of the reaction. The red brick intermediate (3.04 g, 10 mmol) was dissolved in 25 mL of methanol, and 1.68 ml of anhydrous triethylamine and 1.7 ml of trifluoroacetic anhydride were added respectively with an ice-bath under the protection of N2, and the reaction was run for 30 minutes. The reaction was monitored by TLC till completion. The resulting material was extracted with Ethyl acetate, dried over anhydrous Na2504, separated by a silica gel colunm (ethyl acetate:petroleum ether=1 :3) to get T-006 as a light yellow solid (3.25 g, 89.3%). ESI-MS: [M+H] mlz 365.1. ?H-NMR (CDC13, 300 MHz) oe: 2.1 (s, 3H), 2.42 (s, 3H), 2.46 (s, 3H), 2.54 (s, 3H), 2.85 (s, 3H), 7.08 (d, j=7.05 Hz, 1H), 7.24 (d, J=7.21 Hz, 1H), 7.25 (s, 1H), 7.55 (s, 1H); Anal.
  • 3
  • [ 186534-02-1 ]
  • [ 60480-83-3 ]
  • C16H20N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; for 0.166667h;Cooling with ice; Inert atmosphere; In 10 mL of methanol was dissolved 2,4-dimethylphenylhydrazide hydrochloride (1.72 g, 10 mmol). To the solution, <strong>[186534-02-1]3,5,6-trimethylpyrazine-2-carbaldehyde</strong> (1.50 g, 12 mmol) was added with an ice-bath under the protection of N2. After the mixture was stirred for 10 min, a lot of brick red precipitate showed and the reaction was then complete. The mixture was filtered through a suction funnel, and the brick red solid was transferred to a vacuum oven to be dried for using directly in the next reaction step of the reaction. The red brick intermediate (3.04 g, 10 mmol) was dissolved in 25 mL of methanol, and 1.68 ml of anhydrous triethylamine and 1.7 ml of trifluoroacetic anhydride were added respectively with an ice-bath under the protection of N2, and the reaction was run for 30 minutes. The reaction was monitored by TLC till completion. The resulting material was extracted with Ethyl acetate, dried over anhydrous Na2SO4, separated by a silica gel column (ethyl acetate:petroleum ether=1: 3) to get T-006 as a light yellow solid (3.25 g, 89.3%). ESI-MS: [M+H]+ m/z 365.1. 1H-NMR (CDCl3, 300 MHz) delta: 2.1 (s, 3H), 2.42 (s, 3H), 2.46 (s, 3H), 2.54 (s, 3H), 2.85 (s, 3H), 7.08 (d, j=7.05 Hz, 1H), 7.24 (d, J=7.21 Hz, 1H), 7.25 (s, 1H), 7.55 (s, 1H); Anal. (C18H19F3N4O) C, H, C; found C, 59.44%, H, 5.319%, N, 15.23%; requires: C, 59.33%, H, 5.26%, N, 15.38%.
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