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[ CAS No. 204377-88-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 204377-88-8
Chemical Structure| 204377-88-8
Structure of 204377-88-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 204377-88-8 ]

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Product Citations

Product Details of [ 204377-88-8 ]

CAS No. :204377-88-8 MDL No. :MFCD09744046
Formula : C9H7BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RDFCRUZREBSOGO-UHFFFAOYSA-N
M.W : 227.05 Pubchem ID :21073935
Synonyms :

Calculated chemistry of [ 204377-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.71
TPSA : 26.3 ?2

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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.272 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.27 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0437 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 204377-88-8 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 204377-88-8 ]

* 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.

  • Downstream synthetic route of [ 204377-88-8 ]

[ 204377-88-8 ] Synthesis Path-Downstream   1~13

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  • [ 1260485-22-0 ]
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  • [ 1260485-25-3 ]
  • 3
  • [ 154405-38-6 ]
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  • 6
  • [ 497-25-6 ]
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  • [ 1384717-28-5 ]
  • 7
  • [ 38770-76-2 ]
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  • 8
  • [ 204377-88-8 ]
  • [ 1779-49-3 ]
  • [ 1403387-59-6 ]
YieldReaction ConditionsOperation in experiment
66% Step 4: 8-Bromo-4-methylenechroman (P34d)To a stirred mixture of PPh3CH3Br (25.4 g, 71.1 mmol) in dry THF (250 mL) was added /T-BuLi (2.5M, 28.5 mL, 71.3 mmol) under N2 at -40C and the mixture was stirred for 30 min at that temperature. Then a solution of compound P34c (8.0 g, 35.6 mmol) in dry THF (80 mL) was added dropwise. The solution was stirred at rt for 2 h, then quenched with aq. NH4CI at 0C and extracted with EA. The organic layer was concentrated and purified by CC (PE/EA = 50/1) to give P34d (5.2 g, 66%) as an oil.
  • 9
  • [ 1403387-58-5 ]
  • [ 204377-88-8 ]
YieldReaction ConditionsOperation in experiment
48% In ethylene glycol; for 4h;Reflux; Step 3: 8-Bromochroman-4-one (P34c) The solution of compound P34b (2.0 g, 8.15 mmol) in ethylene glycol (20 mL) was heated at reflux for 4 h. The reaction mixture was cooled, poured into water and extracted with Et20 twice. The combined organic layers were combined, washed with 1 M aq. NaOH and sat. ammonium carbonate, dried over Na2S04, filtered, concentrated and purified by CC (PE/EA = 50/1) to give compound P34c (0.88 g, 48%) as a yellow solid.
  • 10
  • [ 204377-88-8 ]
  • 8-bromo-6-nitro-3,4-dihydro-2H-1-benzopyran [ No CAS ]
  • 11
  • [ 204377-88-8 ]
  • 6-amino-8-bromo-3,4-dihydro-2H-1-benzopyran [ No CAS ]
  • 12
  • [ 204377-88-8 ]
  • 6-(benzenesulfonamido)-8-bromo-3,4-dihydro-2H-1-benzopyran [ No CAS ]
  • 13
  • [ 204377-88-8 ]
  • 6-(benzenesulfonamido)-8-(1-tert-butyloxycarbonylpiperazin-4-yl)-3,4-dihydro-2H-1-benzopyran [ No CAS ]
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