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[ CAS No. 627531-47-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 627531-47-9
Chemical Structure| 627531-47-9
Structure of 627531-47-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 627531-47-9 ]

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Product Details of [ 627531-47-9 ]

CAS No. :627531-47-9 MDL No. :MFCD07369999
Formula : C7H7BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :IAWSZYHMEPZGKK-UHFFFAOYSA-N
M.W : 220.49 Pubchem ID :7171911
Synonyms :

Calculated chemistry of [ 627531-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.52
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0812 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.204 mg/ml ; 0.000924 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0277 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 627531-47-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 627531-47-9 ]

* 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.

  • Downstream synthetic route of [ 627531-47-9 ]

[ 627531-47-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 71862-02-7 ]
  • [ 627531-47-9 ]
Reference： [1],
[2],
YieldReaction ConditionsOperation in experiment
83% 22B. 4-Bromo-3-chloro-2-methylaniline The title compound was prepared (0.70 g, 83% yield) from 22A in a manner similar to that described in Experiment 2D.
  • 3
  • [ 125328-80-5 ]
  • [ 627531-47-9 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride; In ethanol; water; at 80℃; for 5h; 100ml flask-N (4-bromo-3 - chloro-2-methylphenyl) Oh theta mid 10g (38.09mmol) and the mixture was stirred into a 38ml ethanol. To the reaction mixture into a 38ml HCl 12N (27eq) it was refluxed at 80 for 5 hours. After the completion of the reaction was concentrated under reduced pressure to give the title compound 8.5g (95%).
With hydrogenchloride; In ethanol;Reflux; Step C: 4-bromo-3 -chloro-2-methylaniline To a solution of N-(4-bromo-3-chloro-2-methylphenyl)acetamide (18.50 g, 70.5 mmol) in EtOH(70 mL) was added cone. HC1 (70 mL) at room temperature, and the soluation was heated atreflux overnight. The mixture was adjusted to pH7 with solid Na2CO3, and then extracted byEtOAc, dried and concentrated to afford the title compound. LC/MS [M+1] =220; 222. ?HNIVIR (400 IVIFIz, CDC13) 7.24-7.22 (d, J 8.4 Hz, 1H), 6.48-6.46 (d, J 8.4 Hz, 1H), 2.26 (s,3H).
A solution of N-(4-bromo-3-chloro-2-methyl-phenyl)-acetamide (3.37 g, 12.80 mmol) in H2SO4: H2O (1:1) was refluxed for 3 hours. The reaction mixture was cooled to room temperature and neutralized with NaOH and extracted with Et2O (3×150 mL). The combined organic phases were washed with H2O (3×100 mL) and brine (1×100 mL), then dried over MgSO4 and concentrated. Purification by column chromatography using hex:EtOAc (4:1) as the eluant afforded the title aniline. Spectroscopic data: 1H NMR (300 MHz, CDCl3) delta 2.31 (s, 3H), 3.93 (br s, 2H), 6.47 (d, J=8.79 Hz, 1H), 7.24 (d, J=7.91 Hz, 1H).
  • 4
  • [ 627531-47-9 ]
  • [ 97329-43-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium nitrite; In ethanol; water; at 70℃; for 2h; Concentrated HCl was added to a solution of <strong>[627531-47-9]4-bromo-3-chloro-2-methyl-phenylamine</strong> (4.98 g, 22.60 mmol) in EtOH. NaNO2 (3.00 g, 43.50 mmol) was added and the resulting mixture was heated to 70 C. for 2 hours. Ethanol was distilled off and the residue was purified by column chromatography using hexanes as the eluant to afford the title compound. Spectroscopic data: 1H NMR (300 MHz, CDCl3) delta 2.43 (s, 3H), 7.01 (t, J=7.91 Hz, 1H), 7.18 (d, J=7.62 Hz, 1H), 7.47 (d, J=7.91 Hz, 1H).
  • 5
  • [ 627531-47-9 ]
  • [ 1334181-18-8 ]
  • 6
  • [ 627531-47-9 ]
  • [ 19482-23-6 ]
  • 7
  • [ 87-60-5 ]
  • [ 627531-47-9 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In acetonitrile; at 10 - 20℃; for 0.5h; Example 21Preparation of 5-(But-1-yn-1-yl)-4-chloro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole (Intermediate 37)Step 1: 4-Bromo-3-chloro-2-methylaniline To a solution of 3-chloro-2-methylaniline (30 g, 0.212 mol) in CH3CN (300 mL) was added NBS (45.2 g, 0.254 mol) in portions at 10 C. The resulting mixture was stirred at room temperature for 30 minutes. Upon completion, saturated Na2S2O3 (500 mL) was added slowly into the reaction mixture at 10 C. The organic layer was separated, and the aqueous layer was extracted with EtOAc. The combined organic layers were dried over Na2SO4 and concentrated in vacuo. The residue was washed with petroleum ether to afford the title compound (30 g), which was used in the next step without further purification. 1H NMR (300 MHz, CDCl3): delta 7.24 (d, 1H), 6.48 (d, 1H), 3.70 (br, 2H), 2.28 (s, 3H).
  • 8
  • [ 627531-47-9 ]
  • [ 1082041-90-4 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; sodium nitrite; In water; at 10 - 20℃; for 0.5h; Step 2: 5-Bromo-4-chloro-1H-indazole To a solution of <strong>[627531-47-9]4-bromo-3-chloro-2-methylaniline</strong> (11 g, 49.9 mmol) in CH3CO2H (450 mL) was added NaNO2 (5.4 g, 78.3 mmol) in H2O (15 mL) at 10 C. The resulting mixture was stirred at room temperature for 30 minutes. Upon completion, the reaction mixture was diluted with H2O (500 mL) and extracted with EtOAc. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was triturated with petroleum ether affording the title compound (4.5 g) as yellow solid. 1H NMR (400 MHz, DMSO-d6): delta 13.60 (s, 1H), 8.15 (s, 1H), 7.62 (d, 1H), 7.52 (d, 1H).
130 g With acetic acid; sodium nitrite; at 20℃; for 1h;Cooling with ice; A solution of sodium nitrite (58.6 g, 0.85 mol) in water (98 ml) was added to an ice bath cooled solution of <strong>[627531-47-9]4-bromo-3-chloro-2-methylaniline</strong> (150 g, 0.68 mol) in acetic acid (3 L)with mechanical stirring andthe mixture was aged for 1H at ambient temperature. Most of the solvent was evaporated and the residue suspended in water (500 mL) and filtered, washing with water (250 ml x 4), petrol (250 ml x 4) and drylng in vacuo at 40C, to give 5-bromo-4-chloro-1H-indazole (130 g), 1H NMR (400 MHz, DMSOde): 13.61 (1H, 5), 8.16 (1H, 5), 7.62 (1H, d), 7.53 (1H, dd).
  • 9
  • [ 627531-47-9 ]
  • [ 1365889-24-2 ]
  • 10
  • [ 627531-47-9 ]
  • [ 1365889-25-3 ]
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