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[ CAS No. 2675-89-0 ] {[proInfo.proName]}

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Chemical Structure| 2675-89-0
Chemical Structure| 2675-89-0
Structure of 2675-89-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2675-89-0 ]

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Product Details of [ 2675-89-0 ]

CAS No. :2675-89-0 MDL No. :MFCD00039360
Formula : C4H8ClNO Boiling Point : -
Linear Structure Formula :ClCH2CON(CH3)2 InChI Key :XBPPLECAZBTMMK-UHFFFAOYSA-N
M.W : 121.57 Pubchem ID :75886
Synonyms :

Calculated chemistry of [ 2675-89-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.23
TPSA : 20.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 25.3 mg/ml ; 0.208 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 55.5 mg/ml ; 0.456 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 14.9 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 2675-89-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2675-89-0 ]

* 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 [ 2675-89-0 ]

[ 2675-89-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 176022-47-2 ]
  • [ 2675-89-0 ]
  • [ 182009-51-4 ]
  • 2
  • [ 134997-74-3 ]
  • [ 2675-89-0 ]
  • [ 221225-63-4 ]
  • 3
  • [ 24985-85-1 ]
  • [ 2675-89-0 ]
  • [ 380240-85-7 ]
  • 5-dimethylcarbamoylmethoxy-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N-methyl-acetamide; Example 1 Preparation of 5-(2-dimethylamino-ethoxy)-1H-indole 2-carbaldehyde A mixture of <strong>[24985-85-1]5-hydroxy-1H-indole-2-carboxylic acid ethyl ester</strong> (2 g, 10 mmol), 2-chloro-N,N-dimethylacetamide (1.33 g, 11 mmol) and cesium carbonate (9.8 g, 30 mmol)) in dimethylformamide (20 mL) was stirred at room temperature for 16 hours. The reaction was diluted with ethyl acetate (150 mL), washed with water (5*50 mL) and brine, dried and concentrated. The residue was recrystallized from ethyl acetate and hexane to give 1.4 g of 5-dimethylcarbamoylmethoxy-1H-indole-2-carboxylic acid ethyl ester as a brown solid. 1H-NMR (300 MHz, DMSO-d6)delta 11.74 (s, br, 1H, NH), 7.33 (d, J=9.0 Hz, 1H, H-7), 7.06 (d, J=2.4 Hz, 1H, H-4), 7.01 (d, J=1.5 Hz, 1H, H-3), 6.94 (dd, J=2.4 & 9.0 Hz, 1H, H-6), 4.74 (s, 2H, OC2CON(CH3)2, 4.31 (q, J=7.1 Hz, 2H, OC2CH3), 3.0 (s, 3H, NCH3), 2.83 (s, 3H, NCH3), 1.32 (t, J=7.1 Hz, 3H, OCH2C3). MS-EI m/z 290 [M+].
  • 4
  • [ 23872-36-8 ]
  • [ 2675-89-0 ]
  • 4-chloro-1-dimethylcarbamoylmethyl-1H-indole-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
426 mg With barium(II) hydroxide octahydrate; In N,N-dimethyl-formamide; at 50℃; Step 1 Preparation of 4-Chloro-1-dimethylcarbamoylmethyl-1H-indole-3-carboxylic acid 2-chloro-N,N-dimethylacetamide (0.19 ml; 1.84 mmol; 1.20 eq.) was added to a solution of 4-Chloro-1H-indole-3-carboxylic acid (300.00 mg; 1.53 mmol; 1.00 eq.) and barium hydroxide octahydrate (967.67 mg; 3.07 mmol; 2.00 eq.) in DMF (15.63 ml; 202.65 mmol; 132.13 eq.) at 50° C. The reaction mixture was stirred overnight. The reaction mixture was diluted with DMSO (1 ml) and water (1 ml) then submitted to MPLC purification (Yamazen, Interchim 100 g polymeric Reverse Phase column, basic buffer) to afford the desired product 4-Chloro-1-dimethylcarbamoylmethyl-1H-indole-3-carboxylic acid (426.00 mg; 1.52 mmol) as a white solid. 1H NMR (400 muMHz, MeOD) delta 7.42 (s, 1H), 6.89-6.79 (m, 1H), 6.78-6.64 (m, 2H), 4.73 (s, 2H), 2.73 (s, 3H), 2.57-2.49 (m, 4H) ppm; [M+H]+ 281.1. LC-MS (254 nm) tR=3.47 min; HPLC (254 nm) Purity: >99percent; tR=2.68 min.
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