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[ CAS No. 1135-12-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1135-12-2
Chemical Structure| 1135-12-2
Structure of 1135-12-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1135-12-2 ]

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Product Citations

Product Details of [ 1135-12-2 ]

CAS No. :1135-12-2 MDL No. :MFCD00047861
Formula : C13H13N Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDTRNCFZFQIWLM-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :136914
Synonyms :

Calculated chemistry of [ 1135-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.3
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.064 mg/ml ; 0.000349 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.0807 mg/ml ; 0.000441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00201 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 1135-12-2 ]

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

Application In Synthesis of [ 1135-12-2 ]

* 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.

  • Downstream synthetic route of [ 1135-12-2 ]

[ 1135-12-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1135-12-2 ]
  • [ 364793-57-7 ]
  • 4-(4-benzylanilino)-7-bromo-3-quinolinecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With pyridine hydrochloride; In 1-ethoxyethanol; REFERENCE EXAMPLE 9 4-(4-Benzylanilino)-7-bromo-3-quinolinecarbonitrile A mixture of 4-aminodiphenylmethane (604 mg, 3.3 mmol), <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (800 mg, 3.0 mmol) and pyridine hydrochloride (30 mg) in 15 nL of ethoxyethanol was heated at reflux for I hour. The mixture was cooled, poured into 5% sodium carbonate solution, and stirred. The product was filtered, washed with water, and dried to provide 1.20 g (96% yield) of 4-(4-benzylanilino)-7-bromo-3-quinolinecarbonitrile as a tan solid, mp 195-197 C; 1H NMR (DMSO-d6) delta 3.99 (s, 2H), 7.26 (mn, 9H), 7.81 (dd, J=9, 2 Hz, 1H), 8.12 (d, J=2 Hz, 1H), 8.41 (d, J=9 Hz, 1H), 8.57 (s, 1H), 9.91 (s, 1H); MS (ES) m/z 416.1 (M+1). Analysis for C23Hl6 BrN3: Calcd: C, 66.68;H, 3.89; N, 10.14. Found: C, 66.67;H, 3.96; N, 9.81.
  • 2
  • [ 1135-12-2 ]
  • [ 21168-41-2 ]
  • [ 1223002-96-7 ]
YieldReaction ConditionsOperation in experiment
65% In 1,4-dioxane; at 20 - 85℃; To a solution of Ethyl-4,6-dichloroquinoline-3-carboxylate (1.0 g, 3.7 mmol) in 1,4-dioxane (10 mL) was added a solution of 4-benzylbenzenamine (733 mg, 4.0 mmol) in 1,4-dioxane (10 mL) at room temperature. After stirred at 85 C 1 hour, the reaction mixture was then cooled down to room temperature and then treated with 20 mL of water. The resulting suspension treated with 10 NNaOH solutions to reach the pH about 9. It was partitioned between ethyl acetate and water. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over MgSO4, filtered and concentrated. The crude product was purified by flash column chromatography using a 9:1 v/v hexane: ethyl acetate as solvent to afford title compound (1.1 g, 65 % yield) as a yellow solid.[00209] 1H NMR 600 MHz (DMSO-fc) delta 9.69 (s, 1H), 8.12 (d, J = 2.1 Hz, 1H), 7.91(d, J = 8.8 Hz, 1H), 7.74 (dd, J= 2.1, 6.7 Hz, 1H), 7.46 (m, 1H), 7.24 (m, 3H), 7.16 (m, 3H), 7.00 (d, J= 8.2 Hz, 2H), 3.90 (s, 2H), 3.86 (s, 1H), 3.84 (q, J= 7.0 Hz, 2H), 1.03 (/, J= 7.3 Hz, 3H), MS m/z 417.36 (M + 1).
  • 3
  • [ 1135-12-2 ]
  • [ 17823-69-7 ]
  • [ 1456732-73-2 ]
YieldReaction ConditionsOperation in experiment
Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 4-Aminodiphenylmethane (1.0 eq.) . Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain a yellow powder as product. Product was allowed to dry under vacuum for 1 hr. 5-amino-3-((4-benzylphenyl)amino)-lH-pyrazole-4-carboxamide
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