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[ CAS No. 29241-60-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29241-60-9
Chemical Structure| 29241-60-9
Chemical Structure| 29241-60-9
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Product Details of [ 29241-60-9 ]

CAS No. :29241-60-9 MDL No. :MFCD03095093
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 206.47 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 29241-60-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.91
TPSA : 12.89 Ų

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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0782 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.327 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0268 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 29241-60-9 ]

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

Application In Synthesis of [ 29241-60-9 ]

* 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.

  • Upstream synthesis route of [ 29241-60-9 ]
  • Downstream synthetic route of [ 29241-60-9 ]

[ 29241-60-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 89488-30-2 ]
  • [ 29241-60-9 ]
YieldReaction ConditionsOperation in experiment
78% With trichlorophosphate In dichloromethane; N,N-dimethyl-formamide EXAMPLE 11B
5-bromo-2-chloro-3-methylpyridine
The product from Example 11A (4.1 g, 221.8 mmol) in DMF (40 mL) was treated with phosphorus oxychloride (10 g, 65.4 mmol) dropwise at 0° C.
After heating at 120° C. for 2 hours, the mixture was cooled and poured onto ice/water.
The mixture was made basic with NH4OH, filtered, and the filtercake washed with ice water.
The obtained solid was dissolved in dichloromethane (100 mL), washed with brine, and dried (MgSO4).
The dried solution was filtered through a pad of silica using dichloromethane and the filtrate concentrated to provide the title compound as a white solid (3.48 g, 78percent yield): 1H NMR (CDCl3, 300 MHz) δ 2.39 (s, 3H), 7.70 (m, 1H), 8.31, d, J=3 Hz, 1H).
78% With trichlorophosphate In DMF (N,N-dimethyl-formamide) at 0 - 120℃; for 2 h; The product from Example 49A (4.1 g, 221.8 mmol) in DMF (40 mL) was treated with phosphorous oxychloride (10 g, 65.4 mmol) dropwise at 0 °C. The resulting solution was heated at 120 °C for 2 hours, cooled and poured onto ice/H2O. The mixture was made basic with NH4OH. The precipitate was filtered, washed with ice water, dissolved in dichloromethane (100 mL), washed with brine, and dried (MgSO4). The solution was filtered through a pad of silica (dichloromethane) and concentrated to leave the title compound as a white solid (3.48 g, 78percent). MS (DCI/NH3) m/z 348 (M+H)+.
Reference: [1] Patent: US2002/19388, 2002, A1,
[2] Patent: EP1428824, 2004, A1, . Location in patent: Page 49
  • 2
  • [ 22280-56-4 ]
  • [ 29241-60-9 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 10, p. 1173 - 1177
  • 3
  • [ 38186-82-2 ]
  • [ 29241-60-9 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 10, p. 1173 - 1177
  • 4
  • [ 29241-60-9 ]
  • [ 68-12-2 ]
  • [ 887707-21-3 ]
Reference: [1] Patent: WO2014/28669, 2014, A1, . Location in patent: Paragraph 00304
  • 5
  • [ 29241-60-9 ]
  • [ 124-41-4 ]
  • [ 760207-87-2 ]
YieldReaction ConditionsOperation in experiment
81% Reflux [1120] To a solution of NaOMe (5.29 g, 98 mmol) in MeOH (500 mL) was added XLV1 (10 g, 49 mmol) by portionwise. The reaction mixture was heated to reflux overnight. The solution was cooled, quenched with water slowly, extracted with PE (100 mL x3). The combined organic layer was washed with brine and concentrated to give XLV-2 (8.0 g, 81percent yield) as a white solid.
Reference: [1] Patent: WO2015/153683, 2015, A1, . Location in patent: Paragraph 1120
  • 6
  • [ 29241-60-9 ]
  • [ 1243244-14-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 7, p. 676 - 680
  • 7
  • [ 29241-60-9 ]
  • [ 1243245-18-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 7, p. 676 - 680
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