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[ CAS No. 918538-05-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 918538-05-3
Chemical Structure| 918538-05-3
Structure of 918538-05-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 918538-05-3 ]

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Product Details of [ 918538-05-3 ]

CAS No. :918538-05-3 MDL No. :MFCD11044885
Formula : C6H3Cl2N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BSZGZNRUUJXKKQ-UHFFFAOYSA-N
M.W : 188.01 Pubchem ID :15950315
Synonyms :

Calculated chemistry of [ 918538-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.01
TPSA : 30.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.154 mg/ml ; 0.000822 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.458 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.212 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 918538-05-3 ]

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

Application In Synthesis of [ 918538-05-3 ]

* 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 [ 918538-05-3 ]

[ 918538-05-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 918538-05-3 ]
  • [ 326827-21-8 ]
  • [ 1001353-97-4 ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; potassium iodide; In N,N-dimethyl-formamide; at 20℃; for 2h; Example 041A: To potassium iodide (932 mg, 5.6 mmol) in DMF (5 mL) was added 2,4-dichloropyrrolo[ l,2-fJ[ l ,2,4]triazine (Mastalerz, et al. US20070004731 Al ) (1.06 g, 5.6 mmol). The mixture was stirred for 5 min, then 5-cyclobutyl- l H- pyrazol-3-amine (938 mg, 6.7 mmol) and diisopropylethylamine (0.98 mL, 5.6 mmol) were added and the mixture was stirred at rt for 2 h. Water was then added and precipitate was collected by filtration to afford 2-chloro-N-(5-cyclobutyl- 1 H-pyrazol- 3-yl)pyrrolo[l ,2-f][ l,2,4]triazin-4-amine ( 1.78 g, quantitative). LCMS (ESI) m/z 289 (M + Hf .
81.5% With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 20℃; for 22h; 191A. 2-Chloro-N-(5-cyclobutyl-1H-pyrazol-3-yl)pyrrolo[1,2-f][1,2,4]triazin-4-amine 5-Cyclobutyl-1H-pyrazol-3-amine (see J. Med. Chem., 2001, 44(26), 4628-4660) (89 mg, 0.65 mmol) is dissolved in isopropyl alcohol (2-3 mL), N,N-diisopropylethylamine (174 muL, 1.0 mmol) is then added, followed by the compound from 1B (85 mg, 0.45 mmol). The reaction mixture is then stirred at RT for 22 h and the solid precipitate is collected by filtration, washed with a few mL of cold isopropyl alcohol, and dried in vacuo to give 106 mg (81.5%) of the title compound as a solid: MS: 289, 291 (M+H)+, LC/MS ret. t=2.02 min.; HPLC (Method D) ret. time 15.35 min.
  • 2
  • [ 271-34-1 ]
  • [ 918538-05-3 ]
  • 2-chloro-4-(1H-pyrrolo[3,2-c]pyridin-1-yl)pyrrolo[2,1-f][1,2,4]triazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% In tetrahydrofuran; at 20℃; for 1h; To a solution of compound 1A (200 mg, 1.064 mmol) in THF (2 mL), 1H- pyrrolo[3,2-c]pyridine (126 mg, 1.064 mmol) was added and the yellow suspension formed was stirred at room temperature for 1 h. The reaction mixture was concentrated and the residue was basified using 10% sodium bicarbonate solution. The aqueous layer was extracted with ethyl acetate. The organic phase was washed with water, brine, dried over sodium sulfate and concentrated. The resulting crude residue was purified by silica gel chromatography to get 2-chloro-4-(lH-pyrrolo[3,2-c]pyridin-l-yl)pyrrolo[2,l- (140 mg, 0.519 mmol, 49 % yield) as a yellow solid. . LCMS: RT = 0.62 min; MS(ES): m/z observed = 269.9, 271.9 (Injection conditions: Column: Waters Acquity UPLC ΒΕΗ CI 8, 2.1 x 50 mm, 1.7-μτη particles; Mobile Phase A: 100% water with 0.05% TFA; Mobile Phase B: 100% MeCN with 0.05% TFA; Gradient: 2-98% B over 1 minute, then a 0.5-minute hold at 98% B; Flow: 0.8 mL/min; Detection: UV at 220 nm).
  • 3
  • [ 6633-61-0 ]
  • [ 918538-05-3 ]
  • methyl 2-((2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)thiazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 90℃; for 4h; General procedure: Compound 183a was prepared from tert-butyl 2,4-dichloro-5,6-dihydropyrido[3,4- d]pyrimidine-7(8H)-carboxylate (182a) (1.0 g, 3.29 mmol) in 2-Propanol (15 mL) using DIPEA (2.3 mL, 13.15 mmol) and 1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-amine (57a) (0.98 g, 3.95 mmol). This gave after workup and purification by flash column chromatography [silica gel, (12 g) eluting with DMA-80 in DCM (0 to 80%)] fert-butyl 2-chloro-4-((l-(3,4,5- trimethoxyphenyl)-lH-imidazol-4-yl)amino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)- carboxylate (183a) (0.87 g, 51 % yield) as a buff solid; NMR (300 MHz, DMSO-^e) delta 9.65 (s, 1H, D20 exchangeable), 8.16 (d, J = 1.5 Hz, 1H), 7.78 (d, J = 1.6 Hz, 1H), 6.90 (s, 2H), 4.35 (s, 2H), 3.87 (s, 6H), 3.69 (s, 3H), 3.61 (t, J = 5.8 Hz, 2H), 2.69 - 2.60 (m, 2H), 1.43 (s, 9H).
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