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[ CAS No. 1341216-35-0 ] {[proInfo.proName]}

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Chemical Structure| 1341216-35-0
Chemical Structure| 1341216-35-0
Structure of 1341216-35-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1341216-35-0 ]

CAS No. :1341216-35-0 MDL No. :MFCD28291809
Formula : C6H7ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :ADYZKEOFUFZJFM-UHFFFAOYSA-N
M.W :163.58 Pubchem ID :19599201
Synonyms :

Calculated chemistry of [ 1341216-35-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.79
TPSA : 46.25 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.614 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.682 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.7
Solubility : 3.25 mg/ml ; 0.0199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 1341216-35-0 ]

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

Application In Synthesis of [ 1341216-35-0 ]

* 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 [ 1341216-35-0 ]

[ 1341216-35-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 1341216-35-0 ]
  • [ 1342836-83-2 ]
  • [ 399-96-2 ]
  • [ 1342836-88-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In potassium tert-butylate; water; Step 3. tert-butyl 4-(2-(4-(7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl)-1H-imidazol-1-yl)ethyl)piperazine-1-carboxylate (306) To a stirred solution of 4-amino-2-fluorophenol x HCl (1.64 g, 10.05 mmol) in NMP (30 mL) was added t-BuOK (2.25 g, 20.1 mmol). After 30 min, compound 305 (3.75 g, 8.37 mmol) was added and the reaction mixture was heated at 100 C. for 1 h. A solution of 4-amino-2-fluorophenol HCl (1.64 g, 10.05 mmol) in NMP (30 mL) in a separate flask was treated with t-BuOK (2.25 g, 20.1 mmol) and the resultant phenolate solution was added to the reaction mixture at 100 C. After 30 min, the reaction was quenched by addition of water and the precipitate was collected by filtration, dried and triturated with MTBE to afford the title compound 306 (2.10 g, 3.90 mmol, 47% yield) as a beige solid. MS (m/z): 539.39 (M+H).
  • 2
  • [ 1341216-35-0 ]
  • [ 1342834-99-4 ]
  • [ 1342835-04-4 ]
YieldReaction ConditionsOperation in experiment
9% With potassium tert-butylate; In dimethyl sulfoxide; Step 3: 3-fluoro-4-(2-(5-(2-morpholinoethyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yloxy)aniline (5) To a solution of <strong>[1341216-35-0]4-amino-2-fluorophenol hydrochloride</strong> (0.792 g, 4.84 mmol) in DMSO (50 mL) was added potassium tert-butoxide (1.05 g, 9.31 mmol), and the dark mixture was stirred for 30 min. Then compound 176 (1.34 g, 3.72 mmol) in DMSO (25 mL) was added, and the resultant mixture was heated to 140 C. for 1 h. The reaction mixture was poured into water, which was then extracted with ethyl acetate. The organic phase was washed with water and brine, dried over anhydrous MgSO4, filtered and concentrated. Flash column chromatography of the residue (eluent 10% methanol/chloroform) afforded title compound 177 (0.15 g, 9% yield). LRMS (M+H): 451.5
  • 3
  • [ 1341216-35-0 ]
  • [ 1342828-30-1 ]
  • 4
  • [ 1341216-35-0 ]
  • [ 1342835-81-7 ]
  • 5
  • [ 1341216-35-0 ]
  • [ 1342869-16-2 ]
  • 6
  • [ 1341216-35-0 ]
  • [ 1342869-12-8 ]
  • 7
  • [ 1341216-35-0 ]
  • [ 1342869-13-9 ]
  • 8
  • [ 1341216-35-0 ]
  • [ 1342835-73-7 ]
  • [ 1342835-76-0 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; potassium tert-butylate; In water; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; Step 4. tert-butyl 2-(4-(7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl)-1H-imidazol-1-yl)ethyl(2-methoxyethyl)carbamate (251) To a stirred solution of <strong>[1341216-35-0]4-amino-2-fluorophenol hydrochloride</strong> (1.96 g, 11.96 mmol) in NMP (15 mL) was added t-BuOK (2.93 g, 26.1 mmol). After 30 min, chloride 250 (4.75 g, 10.87 mmol) was added and the reaction mixture was heated at 100 C. for 2 h. In a separate flask a solution of 4-amino-2-fluorophenol HCl (1.96 g, 11.96 mmol) in NMP (15 mL) was treated with t-BuOK (2.93 g, 26.1 mmol) and the resultant phenolate solution was added to the original reaction mixture at 100 C. After 30 min, the reaction was quenched by addition of water and the mixture was extracted with DCM. The organic layer was washed with brine, dried over anhydrous sodium sulfate, filtered and concentrated. The residue was purified by Biotage (SNAP 80 g cartridge; 2% of ammonium hydroxide in MeOH/DCM: 0/100 to 10/90 over 20 CV), to afford the title compound 251 (1.2 g, 2.27 mmol, 21% yield) as light brown solid. MS (m/z): 528.64 (M+H).
  • 9
  • [ 1342869-06-0 ]
  • [ 1341216-35-0 ]
  • [ 1342869-10-6 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In dimethyl sulfoxide; Step 3. 4-(2-(6-(1,3-dioxan-2-yl)pyridin-3-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluoroaniline (280) To a stirred solution of <strong>[1341216-35-0]4-amino-2-fluorophenol hydrochloride</strong> (5.79 g, 35.4 mmol) in DMSO (40 mL) was added t-BuOK (8.66 g, 77.0 mmol). After 30 min, chloride 279 (10.70 g, 32.2 mmol) was added and the reaction mixture was heated at 100 C. for 1.5 h. More solution of 4-amino-2-fluorophenol HCl (860 mg, 7.70 mmol) and t-BuOK (0.86 g, 7.70 mmol) in DMSO (4 mL) was added to the reaction mixture that was heated at 100 C. for an additional 15 min. The reaction mixture was then poured into water (300 mL) to form a precipitate that was collected by filtration, dried under vacuum and triturated with MTBE to afford the title compound 280 (12.39 g, 29.3 mmol, 91% yield) as a beige solid. MS (m/z): 424.39 (M+H).
  • 10
  • [ 1341216-35-0 ]
  • [ 1342836-24-1 ]
  • [ 1342836-27-4 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; Step 4. tert-butyl 2-(6-(7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)ethyl(2-methoxyethyl)carbamate (181, scheme 44) To a stirred solution of 4-amino-2-fluorophenol HCl (2.01 g, 12.32 mmol) in NMP (13 mL) was added t-BuOK (3.0 g, 26.7 mmol). After 30 min, chloride 286 (4.6 g, 10.27 mmol) was added and the reaction mixture was heated at 100 C. for 1.5 h. The reaction mixture was poured into water (100 mL) to form a precipitate that was collected by filtration, dried and triturated with MTBE, to afford the title compound 181 (2.98 g, 5.53 mmol, 54% yield) as a beige solid. MS (m/z): 538.8 (M+H).
  • 11
  • [ 696-59-3 ]
  • [ 1341216-35-0 ]
  • [ 1339084-93-3 ]
  • 12
  • [ 403-19-0 ]
  • [ 1341216-35-0 ]
  • 13
  • [ 399-96-2 ]
  • [ 1341216-35-0 ]
  • 14
  • [ 1341216-35-0 ]
  • [ 1123837-84-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: potassium <i>tert</i>-butylate / dimethyl sulfoxide / 0.5 h / 25 - 45 °C / Inert atmosphere 1.2: 2.17 h / 45 - 100 °C / Inert atmosphere 2.1: triethylamine; thionyl chloride / tetrahydrofuran / 1 h / 5 °C 2.2: 3 h / 5 - 25 °C 3.1: pyridine; thionyl chloride / tetrahydrofuran / 1 h / 5 °C 4.1: potassium carbonate / tetrahydrofuran; water / 1 h / 5 °C 4.2: 3 h / 5 - 25 °C 5.1: hydrogenchloride; acetic acid / water / 1 h / 25 °C
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