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[ CAS No. 89510-90-7 ] {[proInfo.proName]}

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Chemical Structure| 89510-90-7
Chemical Structure| 89510-90-7
Structure of 89510-90-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89510-90-7 ]

CAS No. :89510-90-7 MDL No. :MFCD16622225
Formula : C5H4ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PANPPUXFOOUHIF-UHFFFAOYSA-N
M.W : 146.55 Pubchem ID :22284035
Synonyms :

Calculated chemistry of [ 89510-90-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.61
TPSA : 38.91 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.41 mg/ml ; 0.00962 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 3.32 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.424 mg/ml ; 0.00289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 89510-90-7 ]

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 [ 89510-90-7 ]

* 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 [ 89510-90-7 ]
  • Downstream synthetic route of [ 89510-90-7 ]

[ 89510-90-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 405230-80-0 ]
  • [ 89510-90-7 ]
YieldReaction ConditionsOperation in experiment
91% With hydrogen In ethanol for 3 h; 4-Amino-2-chloro-5-fluoropyridine (12). A mixture of 2-chloro-5-fluoro-4-nitropyridine-1-oxide (11, 1.3 g, 6.8 mmol) and 1.6 g of Raney nickel in 80 mL of anhydrous ethyl alcohol was hydrogenated at 40 psi in a Parr hydrogenation apparatus for 3 h when TLC showed that the starting material had disappeared and a new spot was detected (CH2Cl2/EtOAc, 4:1, v/v, Rf 0.78 and 0.71, for the starting material and the product, respectively). The catalyst was removed by filtration and washed carefully with ethyl alcohol. The filtrate and washings were combined and evaporated in vacuo to give 0.9 g (91percent) of product as an off-white solid. A small analytical sample was purified by recrystallization from hot water to afford white crystals: mp 110-111° C.; 1H NMR (CDCl3) δ 4.50 (br s, 2H, NH2, D2O exchangeable), 7.15 (d, 1H, 3-H, J=6 Hz), 7.95 (d, 1H, 6-H, J=2 Hz). Analysis calculated for C5H4ClFN2: C, 40.97; H, 2.75; N, 19.12. Found: C, 41.18; H, 2.39; N, 18.89.
44% With hydrogen In ethanol for 3 h; A mixture of 2-chloro-5-fluoro-4-nitropyridine-l-oxide (0.75 g, 3.9 mmol) and 0.8 g of Raney nickel in 40 niL of anhydrous ethyl alcohol was hydrogenated at 40 psi in a Parr hydrogenation apparatus for 3 hrs when TLC showed that the starting material had disappeared and a new product spot was detected. The catalyst was removed by filtration and washed carefully with ethyl alcohol (2 x 20 niL). Combined filtrate was evaporated in vacuo to give the desired product 4-Amino-2-chloro-5-fluoropyridine (0.25 g, yield: 44percent). 3/4 NMR (CDC13, 400 MHz) δ 7.95 (d, J = 2.0 Hz, 1H), 6.65 (d, J= 6.0 Hz, 1H), 4.52 (br s, 2H). LCMS(ESI) m/z: 1 13.4 [M+H+].
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: US2004/116362, 2004, A1, . Location in patent: Page/Page column 12; Figure 1
[3] Patent: WO2011/113802, 2011, A2, . Location in patent: Page/Page column 107
  • 2
  • [ 31301-51-6 ]
  • [ 89510-90-7 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 3
  • [ 405230-79-7 ]
  • [ 89510-90-7 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 4
  • [ 884494-49-9 ]
  • [ 89510-90-7 ]
Reference: [1] Patent: WO2018/15879, 2018, A1,
  • 5
  • [ 89510-90-7 ]
  • [ 405230-97-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
  • 6
  • [ 89510-90-7 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 7
  • [ 89510-90-7 ]
  • [ 405230-90-2 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2, . Location in patent: Page/Page column 107-108
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