Home Cart 0 Sign in  
X

[ CAS No. 1183840-96-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1183840-96-1
Chemical Structure| 1183840-96-1
Chemical Structure| 1183840-96-1
Structure of 1183840-96-1 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1183840-96-1 ]

Related Doc. of [ 1183840-96-1 ]

Alternatived Products of [ 1183840-96-1 ]
Product Citations

Product Details of [ 1183840-96-1 ]

CAS No. :1183840-96-1 MDL No. :MFCD12149452
Formula : C10H13FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KVQQZPSWPXPGFE-UHFFFAOYSA-N
M.W : 180.22 Pubchem ID :50989645
Synonyms :

Calculated chemistry of [ 1183840-96-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.45
TPSA : 29.26 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.623 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.17 mg/ml ; 0.00647 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.312 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 1183840-96-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1183840-96-1 ]

* 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 [ 1183840-96-1 ]

[ 1183840-96-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 32315-10-9 ]
  • [ 1271809-56-3 ]
  • [ 1183840-96-1 ]
  • [ 2361554-27-8 ]
YieldReaction ConditionsOperation in experiment
30% Stage #1: bis(trichloromethyl) carbonate; 3-(1-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl)aniline With sodium hydrogencarbonate In dichloromethane at 20℃; for 1h; Stage #2: 2-fluoro-6-(pyrrolidin-1-yl)aniline With N-ethyl-N,N-diisopropylamine In dichloromethane for 2h; Reflux; 5.5. 1-(3-(1-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl)phenyl)-3-(2-fluoro-6-(pyrrolidin-1-yl)phenyl)urea (48) To a solution of 3-(1-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-(7-tosyl-7H-pyrrolo[2,3-d] pyrimidin-4-yl)piperazin-2-yl)aniline 47 (0.82 g, 1.32 mmol, 1.0 eq) in CH2Cl2 (20 mL) was added a saturated solution of NaHCO3 (1 N, 10 mL) at rt, followed by the addition of triphosgene (1.20 g, 4.0 mmol, 3.0 eq). The reaction mixture was stirred at rt for 1 hr. The organic phase was separated and dried (Na2SO4). After filtration, 2-fluoro-6-(pyrrolidin-1-yl)aniline (0.72 g, 4.0 mmol,3.0 eq) and DIEA (0.81 g, 6.6 mmol, 5.0 eq) were added to the solution.The mixture was refluxed for 2 hr and then concentrated in vacuo to afford a residue that was purified by silica gel column (petroleum ether/EtOAc=2/1 (v/v)) to give 1-(3-(1-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-(7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl)phenyl)-3- (2-fluoro-6-(pyrrolidin-1-yl)phenyl)urea 48 (0.32 g, 30%) as light yellow solid. 1H NMR (400 MHz, CDCl3) δ: 8.39 (s, 1H), 8.05 (d,J=8.0 Hz, 2H), 7.63 (s, 1H), 7.46 (d, J=4.0 Hz, 1H), 7.34 (s, 1H),7.29-7.27 (m, 3H), 7.19-7.09 (m, 2H), 6.71-6.68 (m, 2H), 6.52 (d,J=4.0 Hz, 1H), 4.65 (d, J=12.8 Hz, 1H), 4.40 (d, J=12.8 Hz, 1H),3.61-3.59 (m, 2H), 3.41-3.37 (m, 4H), 3.32-3.24 (m, 3H), 3.11-3.05(m, 1H), 2.63-2.58 (m, 1H), 2.48-2.42 (m, 1H), 2.38 (s, 3H), 2.18-2.11(m, 1H), 1.98-1.95 (m, 4H), 0.81 (s, 9H), -0.05 (s, 3H), -0.06 (s, 3H).13C NMR (400 MHz, CDCl3) δ: 160.1, 157.7, 156.5, 154.6, 152.9, 146.7,146.6, 145.4, 141.4, 139.0, 135.1, 129.7, 129.4, 128.2, 128.1, 128.0,122.8, 121.8, 119.2, 119.0, 114.0, 113.8, 111.9, 111.8, 106.5, 106.3,104.9, 104.8, 66.9, 61.5, 56.3, 53.3, 52.9, 50.2, 45.8, 29.7, 25.9, 25.2,21.7,18.3,5.3, 5.4; HR-ESI-MS (m/z): 812.3736, calcd for[M+H]+ C42H54FN8O4SSi: 813.3737.
  • 2
  • [ 75-15-0 ]
  • [ 1183840-96-1 ]
  • [ 2489257-68-1 ]
YieldReaction ConditionsOperation in experiment
0.60 g Stage #1: carbon disulfide; 2-fluoro-6-(pyrrolidin-1-yl)aniline With triethylamine In tetrahydrofuran at 20℃; for 1h; Stage #2: With di-<i>tert</i>-butyl dicarbonate In tetrahydrofuran at 20℃; for 2h; Stage #3: With dmap In tetrahydrofuran at 20℃;
  • 3
  • [ 1183840-96-1 ]
  • [ 2489257-85-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / tetrahydrofuran / 1 h / 20 °C 1.2: 2 h / 20 °C 1.3: 20 °C 2.1: camphor-10-sulfonic acid / 5,5-dimethyl-1,3-cyclohexadiene / 4 h / 140 °C
  • 4
  • [ 1233951-55-7 ]
  • [ 1183840-96-1 ]
YieldReaction ConditionsOperation in experiment
With iron; acetic acid In ethanol; water Reflux;
  • 5
  • [ 19064-24-5 ]
  • [ 1183840-96-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / dimethyl sulfoxide / 120 °C 2: acetic acid; iron / ethanol; water / Reflux
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Alkyl Halide Occurrence • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of LDA • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction
Historical Records
; ;