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[ CAS No. 7252-83-7 ] {[proInfo.proName]}

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Chemical Structure| 7252-83-7
Chemical Structure| 7252-83-7
Structure of 7252-83-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7252-83-7 ]

CAS No. :7252-83-7 MDL No. :MFCD00000213
Formula : C4H9BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FUSFWUFSEJXMRQ-UHFFFAOYSA-N
M.W : 169.02 Pubchem ID :81672
Synonyms :

Calculated chemistry of [ 7252-83-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.38
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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.23
Solubility : 10.1 mg/ml ; 0.0595 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 25.5 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.43
Solubility : 6.22 mg/ml ; 0.0368 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 7252-83-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H225-H315-H319 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 7252-83-7 ]

* 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 [ 7252-83-7 ]

[ 7252-83-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7252-83-7 ]
  • [ 93247-78-0 ]
  • [ 1262419-74-8 ]
YieldReaction ConditionsOperation in experiment
59% Step A: To a stirred solution of methyl lH-indole-7-carboxylate (2.0 g,1 1.4 mmol) in DMF (10 ml) was added sodium hydride (800 mg, 20 mmol) in portions. The mixture was stirred at room temperature for 1 h, then potassium iodide (160 mg, 0.9 mmol) and 2-bromo-l ,l-dimethoxyethane (3.4 ml, 28.5 mmol) were added. The mixture was heated to 80 0C for 15 h. After cooling to room temperature, the reaction was quenched with saturated aqueous ammonium chloride, extracted with ethyl acetate (3chi), washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure. The crude material was purified by column chromatography (silica gel, 70:30 hexanes/ethyl acetate) to afford methyl l-(2,2-dimethoxyethyl)-lH-indole-7-carboxylate (1.77 g, 59percent) as a semitransparent liquid: 1H NMR (500 MHz, CDCl3) delta 7.77 (dd, J = 4.5, 1.0 Hz, I H), 7.66 (dd, J= 4.3, 1.0 Hz, IH), 7.19 (d, J= 1.5 Hz, I H), 7.10 (t, J= 8.0 Hz, I H), 6.57 (d, J = 1.8 Hz, IH), 4.54-4.52 (dd, J= 5.0, 4.5 Hz, IH), 4.48 (d, J= 2.5 Hz, 2H), 3.96 (s, 3H), 3.31 (s, 6H).
  • 2
  • [ 7252-83-7 ]
  • [ 349-58-6 ]
  • 1-(2,2-dimethoxyethoxy)-3,5-bis(trifluoromethyl)benzene [ No CAS ]
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