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[ CAS No. 188774-55-2 ] {[proInfo.proName]}

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Chemical Structure| 188774-55-2
Chemical Structure| 188774-55-2
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Product Details of [ 188774-55-2 ]

CAS No. :188774-55-2 MDL No. :MFCD00482914
Formula : C7H5BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UZELTISECDSPNW-UHFFFAOYSA-N
M.W : 234.48 Pubchem ID :25239818
Synonyms :

Calculated chemistry of [ 188774-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.25
TPSA : 43.09 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.216 mg/ml ; 0.00092 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.398 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0809 mg/ml ; 0.000345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 188774-55-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 188774-55-2 ]

* 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 [ 188774-55-2 ]
  • Downstream synthetic route of [ 188774-55-2 ]

[ 188774-55-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 188774-55-2 ]
  • [ 1096296-85-3 ]
YieldReaction ConditionsOperation in experiment
76% With borane In tetrahydrofuran at 0 - 85℃; for 10 h; To a solution of 5-bromo-2-chloro-benzamide (7.5 g, 32 mmol) in 200 mL of THF was added BH3 (10M, 16 mL) dropwise at 0 °C and the reaction mixture was stirred at 85 °C for 10 hours. Then the reaction was quenched with 2N HCI (30 mL) and heated to reflux for 1 hour. After adjusting to pH = 8 with NaHC03 aq., extraction with EtOAc (200 mL), drying over Na2S04 , the mixture was concentrated to give (5-bromo-2-chloro-phenyl)methanamine (6.5 g, 76percent).
Reference: [1] Patent: WO2014/202703, 2014, A1, . Location in patent: Page/Page column 101; 102
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