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[ CAS No. 405230-93-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 405230-93-5
Chemical Structure| 405230-93-5
Chemical Structure| 405230-93-5
Structure of 405230-93-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 405230-93-5 ]

CAS No. :405230-93-5 MDL No. :MFCD18261567
Formula : C5H5ClFN3 Boiling Point : -
Linear Structure Formula :- InChI Key :PSULFTVHYISNAH-UHFFFAOYSA-N
M.W : 161.56 Pubchem ID :22284032
Synonyms :

Calculated chemistry of [ 405230-93-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.01
TPSA : 64.93 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.77 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 5.28 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.04 mg/ml ; 0.00643 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 405230-93-5 ]

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 [ 405230-93-5 ]

* 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 [ 405230-93-5 ]
  • Downstream synthetic route of [ 405230-93-5 ]

[ 405230-93-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 122-51-0 ]
  • [ 405230-93-5 ]
  • [ 405230-97-9 ]
YieldReaction ConditionsOperation in experiment
79% With aminosulfonic acid In methanol for 16 h; Inert atmosphere; Reflux Sulfamic acid (187 jtL, 4.15 mmol) was added to a solution of 2-chloro-5-fluoropyridine- 3,4-diamine (commercially available from Bellen, Beijing, China) (670 mg, 4.15 mmol) and ethyl orthoformate (2.76 mL, 16.6 mmol) in MeOH (10 mL) and the mixture was heated at reflux for 16 h. Thereafter, the mixture was cooled to RT, diluted with saturated aqueous NaHCO3, and extracted with DCM. The DCM extracts were combined, washed with brine, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified on a silica gel column, employing a gradient of 0-20percent MeOH in DCM, to afford 4.1 (560 mg, 3.26 mmol, 79percent).
Reference: [1] Patent: WO2018/97944, 2018, A1, . Location in patent: Paragraph 0248; 0261; 0262
  • 2
  • [ 405230-93-5 ]
  • [ 405230-97-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
  • 3
  • [ 14036-06-7 ]
  • [ 405230-93-5 ]
  • [ 405230-97-9 ]
  • [ 405231-23-4 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
  • 4
  • [ 405230-90-2 ]
  • [ 405230-93-5 ]
YieldReaction ConditionsOperation in experiment
68% With hydrogen In ethanol for 2 h; A mixture of 4-amino-2-chloro-5-fluoro-3-nitropyridine (0.45 g, 2.3 mmol) and 0.6 g of Raney nickel in 10 mL of anhydrous ethyl alcohol was hydrogenated at 36 psi in a Parr hydrogenation apparatus for 2 hrs when TLC showed that the starting material had disappeared. The catalyst was removed by filtration and washed carefully with ethyl alcohol (2 x 10 mL). The combined filtrate was evaporated in vacuo to give a residue, which was purified by silica gel chromatography (CH2Cl2:EtOH, 20:1) to give the desired product (0.26 g, yield: 68percent) 1H MR (DMSO-d6, 400 MHz) δ 7.45 (d, J = 2.0 Hz, 1 H), 5.80 (br s, 2 H), 4.98 (br s, 2 H).
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 108
  • 5
  • [ 31301-51-6 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 6
  • [ 405230-79-7 ]
  • [ 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 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 8
  • [ 405230-80-0 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 9
  • [ 405230-86-6 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
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