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[ CAS No. 443956-55-6 ] {[proInfo.proName]}

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Chemical Structure| 443956-55-6
Chemical Structure| 443956-55-6
Structure of 443956-55-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 443956-55-6 ]

CAS No. :443956-55-6 MDL No. :MFCD08272105
Formula : C6H8Br2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :BZPYQOTWDYNOCC-UHFFFAOYSA-N
M.W : 283.95 Pubchem ID :44119611
Synonyms :

Calculated chemistry of [ 443956-55-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.51
TPSA : 59.14 Ų

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) : 0.0
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.23 mg/ml ; 0.000811 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.577 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.26 mg/ml ; 0.00444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.64

Safety of [ 443956-55-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 443956-55-6 ]

* 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 [ 443956-55-6 ]
  • Downstream synthetic route of [ 443956-55-6 ]

[ 443956-55-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 443956-55-6 ]
  • [ 129686-16-4 ]
Reference: [1] Patent: WO2013/80222, 2013, A1,
[2] Patent: WO2014/193647, 2014, A2,
[3] Patent: CN104119331, 2018, B,
  • 2
  • [ 23612-57-9 ]
  • [ 443956-55-6 ]
YieldReaction ConditionsOperation in experiment
75% at 20℃; for 1 h; To a stirred solution of (2-aminopyridin-3-yl)methanol (22.1 g, 178 mmol) in AcOH (350 mL) was added bromine (9.0 mL, 178 mol) drop wise at rt over 1 hour. The reaction mixture was stirred at rt overnight, then filtered. The filter cake was washed with MTBE (50 mL) and dried in vacuo at 60 °C for 2 hours to give the title compound as a yellow solid (37.9 g, 75percent). MS (ESI, pos. ion) m/z: 203.0 (M-80 +1).
75% at 20℃; The compound (2-aminopyridin-3-yl) methanol (22.1 g, 178 mmol)Was dissolved in AcOH (350 mL)Then at room temperature, to the reaction mixture was added dropwise bromine (9. OmL, 178mol),The reaction mixture was stirred overnight at room temperature. The reaction mixture was suction filtered, the filter cake was washed with MTABE (50 mL) and dried under vacuum at 60 ° C to give the title compound as a yellow solid (37.9 g, 75percent).
Reference: [1] Patent: WO2014/193647, 2014, A2, . Location in patent: Paragraph 0285
[2] Patent: CN104119331, 2018, B, . Location in patent: Paragraph 0836; 0842; 0843
[3] Patent: WO2013/80222, 2013, A1, . Location in patent: Page/Page column 29
  • 3
  • [ 5345-47-1 ]
  • [ 443956-55-6 ]
Reference: [1] Patent: WO2013/80222, 2013, A1,
[2] Patent: WO2014/193647, 2014, A2,
[3] Patent: CN104119331, 2018, B,
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