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[ CAS No. 33821-94-2 ] {[proInfo.proName]}

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Chemical Structure| 33821-94-2
Chemical Structure| 33821-94-2
Structure of 33821-94-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 33821-94-2 ]

CAS No. :33821-94-2 MDL No. :MFCD00058593
Formula : C8H15BrO2 Boiling Point : -
Linear Structure Formula :Br(CH2)3OC5H9O InChI Key :HJNHUFQGDJLQRS-UHFFFAOYSA-N
M.W : 223.11 Pubchem ID :2777988
Synonyms :

Calculated chemistry of [ 33821-94-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.5
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.23 mg/ml ; 0.00553 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.87 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.571 mg/ml ; 0.00256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.73

Safety of [ 33821-94-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33821-94-2 ]

* 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 [ 33821-94-2 ]

[ 33821-94-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 33821-94-2 ]
  • [ 4139-61-1 ]
  • 6-Bromo-4-[3-(tetrahydro-pyran-2-yloxy)-propoxy]-1-benzopyran-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% EXAMPLE 50 6-Bromo-4-[3-(tetrahydro-pyran-2-yloxy)-propoxy]-1-benzopyran-2-one 6-Bromo-4-hydroxycoumarin (1.19 mmol, 0.287 g), K2CO3 (3.57 mmol, 0.493 g) and 2-3-(bromopropoxy)tetrahydro-2H-pyran (1.19 mmol, 0.264 g) is suspended in 10 mL of acetone, and is heated to 55 C. for 24 hrs at which time the reaction is not complete. Cs2CO3 (1.54 mmol, 0.5 g) and 5 mL of DMF are added and the reaction is heated for an additional 2 hrs. Twenty-five percent of the crude THP protected material is purified by HPLC to afford the title compound (70.8 mg, 62%); 1H NMR (CDCl3, 300 MHz) delta 7.91 (1H, d, J=2.25 Hz), 7.82 (1H, dd, J=2.5, 9 Hz), 7.39 (1H, d, J=9 Hz), 5.98 (1H, s), 4.59 (1H, m), 4.31 (2H, t, J=6 Hz), 3.83 (1H, m), 3.72 (1H, m), 3.55 (2H, m), 2.09 (2H, m), 1.65 (2H, m), 1.45 (4H, m); MS (ESI, Pos.) calcd for C17H19BrO5 m/z [M+H]=383.0, found 383.1.
  • 2
  • [ 33821-94-2 ]
  • [ 208580-23-8 ]
  • C20H24BrNO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: (a) Alkylation and Suzuki coupling in one pot: A mixture of 0.58 mmol of halogen derivative 23 or 24, 100 mg (0.72 mmol, 1.2 equiv) of K2CO3 and 3 mL of DMF was stirred in a 100 C oil bath for 30 min, cooled to rt, and treated with alkylating reagent (1.2 equiv to halogen derivative). The resulting mixture was subjected to microwave reactor at 110 C for 10,000 s, cooled to rt, charged with a mixture of boronic acid (1.2 equiv to halogen derivative), 115 mg of K2CO3 (1.2 equiv to boronic acid), and 15 mg of PdCl2, and again subjected to microwave reactor at 130 C for 35 min. The resulting suspension was evaporated to dryness. The residue was adsorbed on silica gel and purified by standard flash chromatography method with MeOH and DCM to give the crude product (bearing protected and unprotected hydroxyls) as a mixture.
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