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[ CAS No. 53234-55-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 53234-55-2
Chemical Structure| 53234-55-2
Chemical Structure| 53234-55-2
Structure of 53234-55-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53234-55-2 ]

CAS No. :53234-55-2 MDL No. :MFCD09152775
Formula : C7H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HRLVPHGCEGTVLK-UHFFFAOYSA-N
M.W : 148.12 Pubchem ID :12400734
Synonyms :

Calculated chemistry of [ 53234-55-2 ]      Expand+

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 : 35.91
TPSA : 73.98 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.37
Solubility : 6.36 mg/ml ; 0.043 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.17 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.46
Solubility : 5.09 mg/ml ; 0.0344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 53234-55-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310-P321-P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53234-55-2 ]

* 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 [ 53234-55-2 ]
  • Downstream synthetic route of [ 53234-55-2 ]

[ 53234-55-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 76196-66-2 ]
  • [ 53234-55-2 ]
Reference: [1] Patent: US2009/209755, 2009, A1, . Location in patent: Page/Page column 51-52
[2] Patent: WO2010/13794, 2010, A1, . Location in patent: Page/Page column 87
[3] Patent: US2010/93999, 2010, A1, . Location in patent: Page/Page column 35
[4] Patent: WO2011/9897, 2011, A1, . Location in patent: Page/Page column 74
[5] Patent: WO2011/9898, 2011, A1, . Location in patent: Page/Page column 83
[6] Patent: US2012/190672, 2012, A1, . Location in patent: Page/Page column 33
[7] Patent: WO2012/98213, 2012, A1, . Location in patent: Page/Page column 66
  • 2
  • [ 33252-28-7 ]
  • [ 201230-82-2 ]
  • [ 53234-55-2 ]
YieldReaction ConditionsOperation in experiment
98.95 g With dichloro [1,1'-bis(diphenylphosphino)propane]palladium(II); triethylamine In water; <i>tert</i>-butyl alcohol at 60℃; for 10 h; Autoclave; Inert atmosphere Example 15-Cyano-pyridine-2-carboxylic acid A 2 L stirred autoclave was charged under argon with PdC12(dppp) (2.13 g, 3.61 mmol), 6- chloro-nicotinonitrile (100 g, 0.722 mol), tert-butanol (800 ml), deionized water (200 ml) andtriethylamine (250 ml, 1.8 mol). The reaction vessel was closed, purged three times with carbonmonoxide (10 bar) and finally charged with carbon monoxide to 15 bar. The mixture was stirredvigorously at 60°C under constant pressure for 10 h; after this time no more carbon monoxideabsorption was observed. The reaction mixture was concentrated on a rotary evaporator such thatthe volatile organic components were removed. The resulting aqueous phase was filtered,extracted with dichloromethane and treated with active charcoal. After filtration, the pH of thesolution was reduced under stuffing at 60°C to ca. 0.7 by dropwise addition of hydrochloric acid.The resulting suspension was stirred at room temperature over night and then filtered. The filter cake was rinsed with water and dried in vacuo to constant weight to afford 5-cyano-pyridine-2- carboxylic acid (98.95 g) as a white solid, MS: mlz = 104 [M-C021, m.p.: 207 °C (dcc).
Reference: [1] Patent: WO2014/173917, 2014, A1, . Location in patent: Page/Page column 13; 14
  • 3
  • [ 33252-28-7 ]
  • [ 201230-82-2 ]
  • [ 100-54-9 ]
  • [ 53234-55-2 ]
Reference: [1] Patent: WO2014/173917, 2014, A1, . Location in patent: Page/Page column 15; 16
  • 4
  • [ 3222-48-8 ]
  • [ 7757-82-6 ]
  • [ 53234-55-2 ]
Reference: [1] Patent: US2003/64978, 2003, A1,
  • 5
  • [ 24242-18-0 ]
  • [ 53234-55-2 ]
Reference: [1] Patent: US6265418, 2001, B1,
  • 6
  • [ 65346-04-5 ]
  • [ 53234-55-2 ]
Reference: [1] Chemische Berichte, 1984, vol. 117, # 3, p. 1259 - 1261
  • 7
  • [ 29682-15-3 ]
  • [ 53234-55-2 ]
Reference: [1] Patent: WO2011/9897, 2011, A1,
[2] Patent: WO2011/9898, 2011, A1,
[3] Patent: US2012/190672, 2012, A1,
[4] Patent: WO2012/98213, 2012, A1,
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