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[ CAS No. 20712-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20712-12-3
Chemical Structure| 20712-12-3
Structure of 20712-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20712-12-3 ]

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Product Details of [ 20712-12-3 ]

CAS No. :20712-12-3 MDL No. :MFCD08234509
Formula : C7H8BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GDCWZYRWKSOYGQ-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :11030874
Synonyms :

Calculated chemistry of [ 20712-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.67
TPSA : 46.25 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.91 mg/ml ; 0.0045 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.19 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.381 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 20712-12-3 ]

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

Application In Synthesis of [ 20712-12-3 ]

* 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 [ 20712-12-3 ]

[ 20712-12-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 943835-77-6 ]
  • [ 20712-12-3 ]
  • 8-bromo-3-fluoro-12-phenyl-4b,6-dihydrobenzo[4,5][1,3]oxazino[2,3-a]isoquinoline [ No CAS ]
  • 2
  • [ 20712-12-3 ]
  • [ 1538604-68-0 ]
  • 3
  • [ 98-86-2 ]
  • [ 20712-12-3 ]
  • [ 3894-25-5 ]
YieldReaction ConditionsOperation in experiment
83% With potassium tert-butylate; cobalt(II) diacetate tetrahydrate; In toluene; at 110℃; for 12h;Inert atmosphere; The reaction vessel was charged with 2-amino-5-bromobenzyl alcohol 1s (202.0 mg, 1.0 mmol), acetophenone 2a (120.2 mg, 1.0 mmol), Co(OAc)2 4H2O (19.9 mg, 0.08 mmol) and KOtBu (112.0 mg, 1.0 mmol).Under an argon atmosphere, 2 mL of toluene was added and heated at 110 C for 12 h.After cooling to room temperature, 10 mL of water was added, and the mixture was extracted with EtOAc (3 x 10 mL).The combined organic phases were concentrated under reduced pressure.The residue was then purified by flash column chromatography (petroleum ether:ethyl acetate 100:1, v/v) to give 3s as a white solid (234.9 mg, 83% yield).
80% With C22H24N6O2Ru(1+)*Cl(1-); potassium hexamethylsilazane; In toluene; at 110℃; for 12h;Inert atmosphere; Add 2-amino-5-bromobenzyl alcohol 2q (201.0mg, 1.0mmol), acetophenone 3a (120.2mg, 1.0 mmol), complex 1a (10.8mg, 0.02mmol) and KHMDS (1mL, 1.0mmol). Under a nitrogen atmosphere, 2 mL of toluene was added and heated at 110 C. for 12 h. After cooling to room temperature, 10 mL of water was added, and the mixture was extracted with EtOAc (3×10 mL). The combined organic phase was concentrated under reduced pressure. The residue was then purified by flash column chromatography (petroleum ether: ethyl acetate 100:1, v/v) to obtain 4q (226 mg, 80%) as a white solid.
With C22H24N6O2Ru(1+)*Cl(1-); potassium hexamethylsilazane; In tetrahydrofuran; toluene; at 110℃; for 12h;Inert atmosphere; General procedure: A mixture of 2-aminophenylmethanol (2a) (123.2 mg, 1.0 mmol),acetophenone (3a) (120.2 mg, 1.0 mmol), complex 1a (10.8 mg,0.02 mmol), and KHMDS (1.0 mL, 1.0 M in THF) in 2 mL of toluene wasstirred at 110 C for 12 h under a nitrogen atmosphere. After cooling toambient temperature, 10 mL water was added and the mixture wasextracted with EtOAc (3 × 10 mL). The combined organic layer wasdried over anhydrous Na2SO4 and concentrated under reduced pressure.The resulting residue was subjected to purification by flash columnchromatography on alumina (petroleum ether: ethyl acetate 100: 1, v/v)to afford 4a as a white solid (190.9 mg, 93% yield), which was identifiedby NMR analysis.
  • 4
  • [ 13323-81-4 ]
  • [ 20712-12-3 ]
  • [ 3894-25-5 ]
  • 5
  • [ 19433-17-1 ]
  • [ 20712-12-3 ]
  • [ 3894-25-5 ]
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