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[ CAS No. 6940-78-9 ] {[proInfo.proName]}

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Chemical Structure| 6940-78-9
Chemical Structure| 6940-78-9
Structure of 6940-78-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6940-78-9 ]

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Product Details of [ 6940-78-9 ]

CAS No. :6940-78-9 MDL No. :MFCD00001010
Formula : C4H8BrCl Boiling Point : No data available
Linear Structure Formula :ClCH2CH2CH2CH2Br InChI Key :NIDSRGCVYOEDFW-UHFFFAOYSA-N
M.W : 171.46 Pubchem ID :81364
Synonyms :

Calculated chemistry of [ 6940-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.22 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.03 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.187 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 6940-78-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6940-78-9 ]

* 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 [ 6940-78-9 ]

[ 6940-78-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6940-78-9 ]
  • [ 119838-38-9 ]
  • [ 123053-50-9 ]
  • 2
  • [ 219599-99-2 ]
  • [ 6940-78-9 ]
  • 8-(2-<i>tert</i>-butyl-6-trifluoromethyl-pyrimidin-4-yl)-8-aza-5-azonia-spiro[4.5]decane [ No CAS ]
  • 3
  • [ 6940-78-9 ]
  • [ 52851-41-9 ]
  • 2-(4-chloro-butoxy)-3<i>H</i>-quinolin-4-one [ No CAS ]
  • 1-(4-chloro-butyl)-1<i>H</i>-quinoline-2,4-dione [ No CAS ]
  • 4
  • [ 6940-78-9 ]
  • [ 22246-18-0 ]
  • [ 120004-79-7 ]
  • [ 129722-34-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrabutylammomium bromide; In water; at 90℃; for 2 - 3h;Product distribution / selectivity; EXAMPLE 1. Preparation of the mixture of 7-(4-chlorobutoxy)-3,4-dihydro- 2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone; 7-Hydroxy-3,4-dihydro-2(lH)quinolinone (20 g), l-bromo-4-chlorobutane (85 ml), K2CO3 (17 g), tetrabutylamrnonium bromide (2.0 g) and water (200 ml) were charged. The mixture was heated to 90 0C and stirred for 3 hours at about 90 °C. The water phase was separated off. The organic phase was washed with 100 ml of water at about 90 0C. Hexane (400 ml) was added at about 20 °C. The mixture was stirred for about 20 hours at room temperature and then cooled to about 0 °C. The crystalline mixture of 7-(4-chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7- (4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone was filtered and washed with hexane (3*20 ml). The product was dried under reduced pressure at 40-50 °C. The yield was 30.5 g (95.6 percent). The product was a 85:15 mixture of Cl- and Br- compounds. The HPLC-purity was 98.2 percent, the amount of dimeric impurity was 1.1 percent, per weight.; EXAMPLE 2. Preparation of the mixture of 7-(4-chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone7-Hydroxy-3,4-dihydro-2(lH)quinolinone (20 g), l-bromo-4-chlorobutane (42.4 ml), K2CO3 (17 g), tetrabutylammonium bromide (2.0 g) and water (200 ml) were charged. The mixture was heated to 90 °C and stirred for 2 hours at about 90 °C. The water phase was separated off. The organic phase was washed with 100 ml of water at about 9O0C. Hexane (300 ml) was added at 20-40 °C. The mixture was stirred for about 20 hours at room temperature. The crystalline mixture of 7-(4- chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro- 2(lH)quinolinone was filtered and washed with hexane (3*50 ml). The product was dried under reduced pressure at 40-50 °C. The yield was 30.5 g (95 percent) The product <n="9"/>was a 79.9:20.1 mixture of Cl- and Br-compounds. The HPLC-purity was 94.2 percent, the amount of dimeric impurity was 3.1 percent, per weight.
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