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[ CAS No. 950746-21-1 ] {[proInfo.proName]}

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Chemical Structure| 950746-21-1
Chemical Structure| 950746-21-1
Structure of 950746-21-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 950746-21-1 ]

CAS No. :950746-21-1 MDL No. :MFCD17014633
Formula : C8H4Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UIVWSQSYQQDTRE-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :58093797
Synonyms :

Calculated chemistry of [ 950746-21-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.58
TPSA : 46.01 Ų

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0555 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0595 mg/ml ; 0.000277 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0219 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 950746-21-1 ]

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 [ 950746-21-1 ]

* 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.

  • Upstream synthesis route of [ 950746-21-1 ]
  • Downstream synthetic route of [ 950746-21-1 ]

[ 950746-21-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1175559-53-1 ]
  • [ 950746-21-1 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride In water at 45℃; for 18 h; Sealed tube Step 4: 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCl in a sealed tube. The reaction is stirred at 45°Cfor 18h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-l(2H)-one (yield -80percent). MS m/z 215.0 (M + 1). 'HNMR (300 MHz, DMSO-i 6): 51 1.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6Hz, 1H), 6.52 (d, J=6.6Hz, 1H).
80% at 45℃; for 18 h; Sealed tube 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCl in a sealed tube. The reaction is stirred at 45°Cfor 18h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-l(2H)-one (yield -80percent). MS m/z 215.0 (M + 1). 1HNMR (300 MHz, DMSO-i/6): δ 1.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6Hz, 1H), 6.52 (d, J=6.6Hz, 1H).
80% at 45℃; for 18 h; Sealed tube 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0 g, 16.6 mmol) was added with 20 mL concentrated HCl in a sealed tube. The reaction is stirred at 45° C. for 18 h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-1(2H)-one (yield ~80percent). MS m/z 215.0 (M+1). 1HNMR (300 MHz, DMSO-d6): δ11.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6 Hz, 1H), 6.52 (d, J=6.6 Hz, 1H).
80% at 45℃; for 18 h; Sealed tube 2,6-Dichloro-4 - ((E) -2- (dimethylamino) vinyl) pyridine-3-carbonitrile (4.0 g, 16.6 mmol) was added along with 20 ml of concentrated HCl in a sealed tube. The reaction is stirred for 18 hours at 45 ° C. After cooling the reaction to RT room temperature, ice water was added to the solution to give a heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate and dried under vacuum to give pale yellow solid 6,8-dichloro-2,7-naphthyridin-1 (2H)-one (Yield ~ 80percent).
80% With hydrogenchloride In water at 45℃; for 18 h; Sealed tube Add 2,6-dichloro-4 - ((E) -2- (dimethylamino) ethenyl) pyridine-3-carbonitrile (4.0 g, 16.6 mmol) and 20 mL of concentrated HCl to a sealed tube.The reaction was stirred at 45 ° C for 18h.After the reaction cooled to RT, ice water was added to the solution to form a dark yellow slurry. The precipitate was collected by filtration and washed with cold water, ether and ethyl acetate and then dried under vacuum to give a pale yellow solid6,8-Dichloro-2,7-naphthyridin-1 (2H) -one(Yield ~ 80percent).
0.8% at 45℃; for 18 h; Sealed tube 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCI in a sealed tube. The reaction is stirred at 45°C for 18 h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7- naphthyridin-1 (2H)-one (yield -80percent). MS m/z 21 5.0 (M + 1 ). 1 HNMR (300 MHz, DMSO-c/6) : 51 1 .75 (s, 1 H) , 7.76 (s, 1 H), 7.50 (t, J=6.6Hz, 1 H) , 6.52 (d, J=6.6Hz, 1 H)

Reference: [1] Patent: WO2013/185353, 2013, A1, . Location in patent: Page/Page column 21
[2] Patent: WO2014/165232, 2014, A1, . Location in patent: Paragraph 0178; 0179
[3] Patent: US2015/119387, 2015, A1, . Location in patent: Paragraph 0179; 0180
[4] Patent: JP2017/95498, 2017, A, . Location in patent: Paragraph 0085; 0086
[5] Patent: CN104530042, 2017, B, . Location in patent: Paragraph 0171; 0183; 0184; 0185
[6] Patent: WO2009/97287, 2009, A1, . Location in patent: Page/Page column 115
[7] Patent: WO2012/97479, 2012, A1, . Location in patent: Page/Page column 137
[8] Patent: WO2012/97683, 2012, A1, . Location in patent: Page/Page column 71-72
[9] Patent: US2014/171429, 2014, A1, . Location in patent: Paragraph 0309; 0365
[10] Patent: WO2014/159733, 2014, A1, . Location in patent: Paragraph 0164-0165
[11] Patent: WO2016/191525, 2016, A1, . Location in patent: Paragraph 0233-0234
  • 2
  • [ 950746-20-0 ]
  • [ 950746-21-1 ]
Reference: [1] Patent: WO2009/97287, 2009, A1, . Location in patent: Page/Page column 113-114
  • 3
  • [ 875-35-4 ]
  • [ 950746-21-1 ]
Reference: [1] Patent: WO2012/97479, 2012, A1,
[2] Patent: WO2012/97683, 2012, A1,
[3] Patent: WO2013/185353, 2013, A1,
[4] Patent: WO2014/159733, 2014, A1,
[5] Patent: CN104530042, 2017, B,
[6] Patent: US2014/171429, 2014, A1,
[7] Patent: WO2014/165232, 2014, A1,
[8] Patent: WO2016/191525, 2016, A1,
[9] Patent: US2015/119387, 2015, A1,
[10] Patent: JP2017/95498, 2017, A,
  • 4
  • [ 5444-02-0 ]
  • [ 950746-21-1 ]
Reference: [1] Patent: WO2012/97479, 2012, A1,
[2] Patent: WO2012/97683, 2012, A1,
[3] Patent: US2014/171429, 2014, A1,
[4] Patent: WO2014/159733, 2014, A1,
[5] Patent: CN104530042, 2017, B,
[6] Patent: WO2014/165232, 2014, A1,
[7] Patent: US2015/119387, 2015, A1,
[8] Patent: WO2016/191525, 2016, A1,
[9] Patent: JP2017/95498, 2017, A,
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