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[ CAS No. 936011-17-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 936011-17-5
Chemical Structure| 936011-17-5
Chemical Structure| 936011-17-5
Structure of 936011-17-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 936011-17-5 ]

CAS No. :936011-17-5 MDL No. :MFCD11856042
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GSHIHNCXBSQCLM-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :70700318
Synonyms :

Calculated chemistry of [ 936011-17-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.82
TPSA : 39.19 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.14 mg/ml ; 0.00529 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.99 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.237 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 936011-17-5 ]

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

Application In Synthesis of [ 936011-17-5 ]

* 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 [ 936011-17-5 ]
  • Downstream synthetic route of [ 936011-17-5 ]

[ 936011-17-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 13472-85-0 ]
  • [ 68-12-2 ]
  • [ 936011-17-5 ]
YieldReaction ConditionsOperation in experiment
64.3%
Stage #1: With n-butyllithium; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -60℃; for 1 h;
Stage #2: at -60℃; for 1 h;
To a solution of diisopropylamine (22.7 g, 0.22 mol) in THF (0.5L) was cooled to -30°C, and then added n-BuLi (140 mL, 0.22 mol). After addition, the resulting solution was stirred for 0.5 h. The mixture was cooled to -60 °C, Example 60a (35.1 g,0.19 mol) dissolved in THF (200 mL) was added dropwise,maintained the temperature below -60 °C, the resulting solution was stirred for 1 h. DMF (20.4 g 0.28 mol) was added dropwise at -60 °C, the resulting solution was stirred for 1 h .The reaction mixture was quenched by saturated NH4C1 (200 mL) aqueous, and allowed warmed to room temperature .the residue was extracted with EtOAc (200 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product (Example 60b, 26.4 g, yield 64.3percent) as a white solid. i NMR ^OO MHz, CDC13) δ 10.28 (s, 1H), 8.40 (s, 1H), 7.16 (s, 1H), 3.95 (s, 3H)
Reference: [1] Patent: WO2017/218960, 2017, A1, . Location in patent: Paragraph 00600
[2] Patent: WO2009/23964, 2009, A1, . Location in patent: Page/Page column 30
[3] Patent: WO2014/22528, 2014, A1, . Location in patent: Page/Page column 83; 86; 87
[4] Patent: WO2014/19186, 2014, A1, . Location in patent: Page/Page column 73
[5] Patent: US2014/94456, 2014, A1, . Location in patent: Paragraph 0925-026
[6] Patent: WO2017/147700, 2017, A1, . Location in patent: Paragraph 00511
[7] Patent: WO2018/83136, 2018, A1, . Location in patent: Page/Page column 37; .38
  • 2
  • [ 68-12-2 ]
  • [ 936011-17-5 ]
Reference: [1] Patent: WO2007/50383, 2007, A2, . Location in patent: Page/Page column 58
[2] Patent: WO2007/50401, 2007, A2, . Location in patent: Page/Page column 29; 54; 55
  • 3
  • [ 13472-85-0 ]
  • [ 4637-24-5 ]
  • [ 936011-17-5 ]
Reference: [1] Patent: WO2015/153683, 2015, A1, . Location in patent: Paragraph 0717
  • 4
  • [ 936011-17-5 ]
  • [ 913836-17-6 ]
Reference: [1] Patent: US2014/94456, 2014, A1,
[2] Patent: WO2015/153683, 2015, A1,
  • 5
  • [ 936011-17-5 ]
  • [ 886365-22-6 ]
Reference: [1] Patent: US2014/94456, 2014, A1, . Location in patent: Paragraph 0925-026
[2] Patent: WO2015/153683, 2015, A1, . Location in patent: Paragraph 0717
  • 6
  • [ 67-56-1 ]
  • [ 936011-17-5 ]
  • [ 886365-25-9 ]
YieldReaction ConditionsOperation in experiment
14.9 g at 0℃; for 1 h; To a solution of 5-bromo-2-methoxy-pyridine-4-carbaldehyde (23.5 g, 108.8 mmol) in MeOH (100 mL) were successively added a solution of I2 (35.9 mg, 141.4 mmol) in MeOH (75 mL) and a solution of KOH (15.9 g, 282.8 mmol) in MeOH (75 mL) at 0 °C. The resulting mixture was stirred for 1 hr at 0 °C and the reaction was quenched with saturated aqueous NaHS03. The resulting mixture was diluted with DCM (400 mL). The separated organic phase was washed with H20 (150 mL) and brine (150 mL), dried over anhydrous Na2S04 and concentrated in vacuo. The residue was purified by flash column (eluting with PE:EA=20: 1, v:v) to give methyl 5-bromo-2-methoxy-pyridine-4-carboxylate (14.9 g) as a light yellow solid.
Reference: [1] Patent: WO2018/83136, 2018, A1, . Location in patent: Page/Page column 38
  • 7
  • [ 936011-17-5 ]
  • [ 886365-25-9 ]
Reference: [1] Patent: US2014/94456, 2014, A1,
[2] Patent: WO2015/153683, 2015, A1,
  • 8
  • [ 936011-17-5 ]
  • [ 913836-16-5 ]
Reference: [1] Patent: US2014/94456, 2014, A1,
[2] Patent: WO2015/153683, 2015, A1,
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