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[ CAS No. 1013642-97-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1013642-97-1
Chemical Structure| 1013642-97-1
Structure of 1013642-97-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1013642-97-1 ]

CAS No. :1013642-97-1 MDL No. :MFCD15526856
Formula : C5H3BrN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GFZHPRIYEQZWSF-UHFFFAOYSA-N
M.W : 218.99 Pubchem ID :53416660
Synonyms :

Calculated chemistry of [ 1013642-97-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.78
TPSA : 78.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.406 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.144 mg/ml ; 0.00066 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.47 mg/ml ; 0.0204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1013642-97-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1013642-97-1 ]

* 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.

  • Downstream synthetic route of [ 1013642-97-1 ]

[ 1013642-97-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1013642-97-1 ]
  • [ 1013643-07-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;platinum on carbon; In tetrahydrofuran; methanol; A solution of 5.3g (22.7mmol) <strong>[1013642-97-1]2-bromo-4-nitro-pyridin-3-ol</strong> in 100ml MeOH:THF = 1:2 is hydrogenated in the presence of 0.5g Pt/C (5%, Engelhard 4709). The reaction mixture is filtered (2 glass fiber filters used) and the filtrate is concentrated in vacuo to afford the crude title compound as a brown solid.
  • 2
  • [ 6602-32-0 ]
  • [ 1013642-97-1 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; nitric acid; for 12.0h; To a solution of 13g (73.2mmol) 2-bromo-3-pyridinol (Fluka 18292) in 40ml of conc. sulfuric acid 5.1 ml (74mmol) of nitric acid (65%) are added at 0C. The reaction mixture is stirred at 0C for 12h, then poured on water and extracted 2x with EtOAc. The combinded organic layers are washed with water and saturated NaCl solution, dried over MgSO4, filtered and the filtrate is concentrated in vacuo. The residue is purified by chromatography (silicagel, EtOAc) to afford 5.3g of 2-bromo-4-nitro-pyridin-3-ol and 2g of 2-bromo-6-nitro-pyridin-3-ol.
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