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[ CAS No. 880870-13-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 880870-13-3
Chemical Structure| 880870-13-3
Chemical Structure| 880870-13-3
Structure of 880870-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 880870-13-3 ]

CAS No. :880870-13-3 MDL No. :MFCD09909843
Formula : C6H5BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UUWWGXPWPZJEMG-UHFFFAOYSA-N
M.W : 222.47 Pubchem ID :49853415
Synonyms :

Calculated chemistry of [ 880870-13-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.44
TPSA : 22.12 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.67
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) : -3.16
Solubility : 0.154 mg/ml ; 0.000692 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.573 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0524 mg/ml ; 0.000236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 880870-13-3 ]

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 [ 880870-13-3 ]

* 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 [ 880870-13-3 ]
  • Downstream synthetic route of [ 880870-13-3 ]

[ 880870-13-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 17228-69-2 ]
  • [ 880870-13-3 ]
YieldReaction ConditionsOperation in experiment
45% at 0 - 55℃; for 3 h; 2-Chloro-4-methoxypyridine (13.3 g, 92.6 mmol) was dissolved in concentrated sulfuric acid (65 ml), N-bromosuccinimide (16.5 g, 92.6 mmol) was added under ice-cooling, and the mixture was stirred with heating at 55° C. for 3 hr. The reaction mixture was poured into ice water, alkalified with 8N aqueous sodium hydroxide solution, and extracted with chloroform. The organic layer was washed with saturated brine, and dried over sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue was purified by silica gel chromatography (hexane:ethyl acetate=9:1 to 5:1) to give the object product as a white solid (9.3 g, yield 45percent). 1H NMR(CDCl3 300 MHz) (δ) ppm: 3.97 (3H, s), 6.84 (1H, s), 8.34 (1H, s)
Reference: [1] Patent: US2006/84665, 2006, A1, . Location in patent: Page/Page column 49
[2] Patent: WO2010/129379, 2010, A1, . Location in patent: Page/Page column 85
[3] Patent: WO2013/66714, 2013, A1, . Location in patent: Page/Page column 42; 43
[4] Patent: WO2013/66718, 2013, A2, . Location in patent: Page/Page column 28-29
[5] Patent: WO2015/17305, 2015, A1, . Location in patent: Page/Page column 59
[6] Patent: WO2015/96035, 2015, A1, . Location in patent: Page/Page column 54
[7] Patent: WO2015/100147, 2015, A1, . Location in patent: Page/Page column 55
[8] Patent: WO2016/65582, 2016, A1, . Location in patent: Page/Page column 42
[9] Patent: US9493474, 2016, B2, . Location in patent: Page/Page column 29
[10] Patent: WO2016/60941, 2016, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 557-21-1 ]
  • [ 880870-13-3 ]
  • [ 1187190-69-7 ]
Reference: [1] Patent: WO2010/129379, 2010, A1, . Location in patent: Page/Page column 85-86
[2] Patent: WO2013/66714, 2013, A1, . Location in patent: Page/Page column 43
[3] Patent: WO2013/66718, 2013, A2, . Location in patent: Page/Page column 29
[4] Patent: WO2015/17305, 2015, A1, . Location in patent: Page/Page column 59
[5] Patent: WO2015/96035, 2015, A1, . Location in patent: Page/Page column 54; 55
[6] Patent: WO2015/100147, 2015, A1, . Location in patent: Page/Page column 55
[7] Patent: WO2016/65582, 2016, A1, . Location in patent: Page/Page column 42-43
[8] Patent: US9493474, 2016, B2, . Location in patent: Page/Page column 29; 30
  • 3
  • [ 880870-13-3 ]
  • [ 1187190-69-7 ]
Reference: [1] Patent: WO2016/60941, 2016, A1, . Location in patent: Page/Page column 40
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