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[ CAS No. 220939-72-0 ] {[proInfo.proName]}

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Chemical Structure| 220939-72-0
Chemical Structure| 220939-72-0
Structure of 220939-72-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 220939-72-0 ]

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Product Citations

Product Details of [ 220939-72-0 ]

CAS No. :220939-72-0 MDL No. :MFCD13193360
Formula : C7H3BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VJWDCUWEVVDVKR-UHFFFAOYSA-N
M.W : 232.46 Pubchem ID :10681119
Synonyms :

Calculated chemistry of [ 220939-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.72
TPSA : 26.03 ?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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0443 mg/ml ; 0.000191 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.177 mg/ml ; 0.000763 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.00947 mg/ml ; 0.0000407 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 220939-72-0 ]

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 [ 220939-72-0 ]

* 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 [ 220939-72-0 ]

[ 220939-72-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 220939-57-1 ]
  • [ 220939-72-0 ]
  • 2
  • 2,3-dibromo-4-chloro-2,3-dihydro-furo[3,2-<i>c</i>]pyridine [ No CAS ]
  • [ 220939-72-0 ]
  • 3
  • [ 220939-72-0 ]
  • [ 799293-73-5 ]
YieldReaction ConditionsOperation in experiment
67% With ammonium hydroxide; In 1,4-dioxane; at 150.0℃; for 72.0h;Sealed tube; 200 mg of 3-bromo-4-chlorofuro[3,2-c]pyridine, 3 ml of concentrated aqueous ammonia and 3 ml of dioxanewere added to a stainless steel sealed tube, closed and heated to 150 C. After stirred for 3 days, the mixture was cooledto room temperature. Water and ethyl acetate were added to separate. The aqueous phase was extracted with ethylacetate. The combined organic phases was washed with saturated sodium chloride, dried over anhydrous sodium sulfate,filtered and concentrated to dryness to give 98 mg of 3-bromofuro[3,2-c]pyridin-4-amine as tan solid. Yield: 67%.1H NMR (300 MHz, DMSO-d6) delta (ppm): 6.19 (s, 2H), 6.92 (d, J= 6.0 Hz, 1H), 7.85 (d, J = 6.0 Hz, 1H), 8.11 (s, 1H).
With ammonia; In 1,4-dioxane; water; at 150.0℃; for 120.0h; To the solution of 3-BROMO-4-CHLORO-FURO [3, 2-C] PYRIDINE (3.0 g) in 40 ML of dioxane was added 28% ammonia solution (15 ML) in an autoclave and put into the oil bath. The reaction mixture was allowed to heat up to 150 C and stir for 5 days at 150 C. The resultant mixture was poured into ethyl acetate and brine. The organic phases was separated, dried over anhydrous sodium sulfate, filtered and concentrated in vacuo. The residue was purified by chromatography on a silica gel column to afford 3-bromo-furo [3,2- c] pyridin-4-ylamine (1.3 g). 1H NMR (400MHZ, CDCI3) ppm 7.93 (d, J = 6.1 Hz, 1H), 7.52 (s, 1 H), 6.87 (d, J = 5.8 Hz, 1 H). MS: m/z 213,215 (M+H) +
  • 4
  • [ 98-01-1 ]
  • linear tetraamine fac-Cr(CO)3 complex [ No CAS ]
  • [ 220939-72-0 ]
  • 5
  • [ 59898-36-1 ]
  • [ 220939-72-0 ]
  • 6
  • [ 26956-43-4 ]
  • [ 220939-72-0 ]
  • 8
  • [ 220939-72-0 ]
  • [ 799293-74-6 ]
  • 9
  • [ 220939-72-0 ]
  • [ 799293-76-8 ]
  • 10
  • [ 220939-72-0 ]
  • 1-[4-(4-amino-2-bromo-furo[3,2-<i>c</i>]pyridin-3-yl)-phenyl]-3-(2-fluoro-5-trifluoromethyl-phenyl)-urea [ No CAS ]
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