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[ CAS No. 40273-47-0 ] {[proInfo.proName]}

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Chemical Structure| 40273-47-0
Chemical Structure| 40273-47-0
Structure of 40273-47-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40273-47-0 ]

CAS No. :40273-47-0 MDL No. :MFCD06410686
Formula : C6H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :KLKQXQXSZCNWLZ-UHFFFAOYSA-N
M.W : 125.10 Pubchem ID :2763003
Synonyms :

Calculated chemistry of [ 40273-47-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.58
TPSA : 29.96 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.3
Solubility : 6.25 mg/ml ; 0.05 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 31.0 mg/ml ; 0.248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.773 mg/ml ; 0.00618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 40273-47-0 ]

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 [ 40273-47-0 ]

* 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 [ 40273-47-0 ]
  • Downstream synthetic route of [ 40273-47-0 ]

[ 40273-47-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 68-12-2 ]
  • [ 40273-47-0 ]
Reference: [1] Patent: WO2006/69287, 2006, A1, . Location in patent: Page/Page column 25; 26-27
  • 2
  • [ 372-47-4 ]
  • [ 107-31-3 ]
  • [ 40273-47-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 13, p. 1435 - 1438
  • 3
  • [ 372-47-4 ]
  • [ 68-12-2 ]
  • [ 40273-47-0 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 12, p. 2009 - 2021
[2] Tetrahedron, 2009, vol. 65, # 44, p. 8987 - 8994
  • 4
  • [ 177600-62-3 ]
  • [ 40273-47-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2011, vol. 132, # 8, p. 541 - 547
  • 5
  • [ 695-34-1 ]
  • [ 40273-47-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2011, vol. 132, # 8, p. 541 - 547
  • 6
  • [ 399-88-2 ]
  • [ 40273-47-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2011, vol. 132, # 8, p. 541 - 547
  • 7
  • [ 3430-27-1 ]
  • [ 40273-47-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2011, vol. 132, # 8, p. 541 - 547
  • 8
  • [ 372-47-4 ]
  • [ 109-94-4 ]
  • [ 40273-47-0 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 12, p. 2009 - 2021
  • 9
  • [ 40273-47-0 ]
  • [ 870063-60-8 ]
YieldReaction ConditionsOperation in experiment
1.12 g for 3 h; Cooling with ice Reference Production Example 5
To a mixture of 1.2 g of 3-fluoroisonicotinaldehyde and 5 ml of ethanol was gradually added 0.36 g of sodium borohydride under ice-cooling, and the mixture was stirred under ice-cooling for 3 hours.
Water was added to the reaction mixture, and the mixture was extracted twice with ethyl acetate.
The organic layers were combined and washed with saturated brine and dried over magnesium sulfate.
The resulting mixture was concentrated under reduced pressure to obtain 1.12 g of (3-fluoropyridin-4-yl)methanol.
1H-NMR (CDCl3) δ: 8.43-8.41 (m, 1H), 8.40 (d, J=1.7 Hz, 1H), 7.51-7.47 (m, 1H), 4.85 (d, J=5.1 Hz, 2H), 2.35-2.30 (br m, 1H)
Reference: [1] Patent: WO2006/69287, 2006, A1, . Location in patent: Page/Page column 25; 26-27
[2] Tetrahedron, 2009, vol. 65, # 44, p. 8987 - 8994
[3] Patent: WO2010/132999, 2010, A1, . Location in patent: Page/Page column 97
[4] Patent: US2013/90353, 2013, A1, . Location in patent: Paragraph 0758; 0759
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