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[ CAS No. 1191028-50-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1191028-50-8
Chemical Structure| 1191028-50-8
Chemical Structure| 1191028-50-8
Structure of 1191028-50-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191028-50-8 ]

CAS No. :1191028-50-8 MDL No. :MFCD11848570
Formula : C8H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :IRWREYGFJOJLFT-UHFFFAOYSA-N
M.W : 230.49 Pubchem ID :53404460
Synonyms :

Calculated chemistry of [ 1191028-50-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.01
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0232 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0961 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00401 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1191028-50-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1191028-50-8 ]

* 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 [ 1191028-50-8 ]
  • Downstream synthetic route of [ 1191028-50-8 ]

[ 1191028-50-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 16588-26-4 ]
  • [ 1826-67-1 ]
  • [ 1191028-50-8 ]
  • [ 1191028-48-4 ]
YieldReaction ConditionsOperation in experiment
9.7%
Stage #1: at -40℃; for 1 h;
Stage #2: With ammonium chloride In tetrahydrofuran; water at -40 - 20℃;
A 1.0 M solution of vinylmagnesium bromide in TηF (0.13 L, 130 mmol) is added slowly to 10 g (43 mmol) of 3-bromo-4-chloro-nitrobenzene in 140 mL of TηF at -40 °C. The mixture is stirred at -40 C for an additional hour when aqueous NH4Cl is added. The mixture is allowed to warm to rt, and then is extracted with EtOAc. The extract is washed with brine, dried over MgSO4, filtered, concentrated, and purified twice by chromatography (33percent EtOAc in hexanes) to provide 0.95 g (9.7percent) of 4-bromo-5-chloro-lH-indole and 0.77 g (7.9percent) of 6- bromo-5-chloro-lH-indole. Each of the indole products is separately treated with 1.1 equivalents of BoC2O and 0.2 equivalents of DMAP in MeCN. The mixtures are <n="128"/>concentrated and the residues chromatographed (10percent EtOAc in hexanes) to provide 1-011 (32percent) and 1-012 (48percent).
Reference: [1] Patent: WO2009/126675, 2009, A1, . Location in patent: Page/Page column 125
  • 2
  • [ 16588-26-4 ]
  • [ 1826-67-1 ]
  • [ 1191028-50-8 ]
YieldReaction ConditionsOperation in experiment
32% at -40℃; for 1 h; Inert atmosphere unde nitrogen stream 2-bromo-1-chloro-4-nitrobenzene (25g, 0.107mol) in THF (250 ml) , vinylmagnesium bromoide (1M in THF, 321 ml, 0.321mol) is slowly added ,1 hour stirring time in -40 °C . NH4Cl then completion aqueous solution, visitor is checked through a elevated temperature room temperature. After, ethyl which has organic layer which is then subjected to reverse phase, MgSO4in organic layer to the second interlayer, filters the concentrated within, column chromatography for purifying the 6-bromo-5-chloro-1H-indole (7.89g, yield: 32percent) is obtained.
Reference: [1] Patent: KR101601357, 2016, B1, . Location in patent: Paragraph 0100-0102
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