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[ CAS No. 640735-23-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 640735-23-5
Chemical Structure| 640735-23-5
Chemical Structure| 640735-23-5
Structure of 640735-23-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 640735-23-5 ]

CAS No. :640735-23-5 MDL No. :MFCD08272231
Formula : C7H5FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :YZTWCWYRUCKWDR-UHFFFAOYSA-N
M.W : 136.13 Pubchem ID :11297998
Synonyms :

Calculated chemistry of [ 640735-23-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.05
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.786 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 3.29 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.0944 mg/ml ; 0.000693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 640735-23-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 640735-23-5 ]

* 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 [ 640735-23-5 ]
  • Downstream synthetic route of [ 640735-23-5 ]

[ 640735-23-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 74420-00-1 ]
  • [ 74420-02-3 ]
  • [ 640735-23-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
  • 2
  • [ 640735-25-7 ]
  • [ 640735-23-5 ]
YieldReaction ConditionsOperation in experiment
94% With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 1 h; Inert atmosphere [0722] To a stirred solution of 4-fluoro-i-(triisopropylsilyl)-1H-pyrrolo [2,3-bj pyridine (3 g, 10 mmol) in THF (15 mL) at 0 °C under an argon atmosphere was added tetra butyl ammonium fluoride 1M in THF (10.5 mL). The reaction mixture was warmed to room temperature and stirred for 1 h. After consumption of starting material (by TLC), the reactionmixture was diluted with water (50 mL) and extracted with EtOAc (2 x 100 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by column chromatography using 20percentEtOAc: Hexane to afford 4-fluoro-1H-pyrrolo [2,3-bj pyridine (1.3 g, 94percent) as an off-white solid. ‘H NMR (CDC13, 400 MHz): 10.52 (brs, 1H), 8.30-8.25 (m, 1H), 7.32-7.30 (m, 1H), 6.81 (dd, 1H), 6.59 (s, 1H); TLC: 20percent EtOAc Hexane (R 0.2).
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
[2] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1527 - 1529
[3] Patent: WO2017/31325, 2017, A1, . Location in patent: Paragraph 0722
  • 3
  • [ 74420-00-1 ]
  • [ 74420-02-3 ]
  • [ 640735-23-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
  • 4
  • [ 55052-28-3 ]
  • [ 640735-23-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1527 - 1529
[2] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
  • 5
  • [ 640735-22-4 ]
  • [ 640735-23-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
  • 6
  • [ 640735-24-6 ]
  • [ 640735-23-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1527 - 1529
[2] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
[3] Patent: WO2017/31325, 2017, A1,
  • 7
  • [ 55052-24-9 ]
  • [ 640735-23-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
[2] Patent: WO2017/31325, 2017, A1,
  • 8
  • [ 348640-06-2 ]
  • [ 640735-23-5 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 26, p. 5023 - 5025
[2] Patent: WO2017/31325, 2017, A1,
  • 9
  • [ 319474-34-5 ]
  • [ 640735-23-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1527 - 1529
  • 10
  • [ 920501-58-2 ]
  • [ 640735-23-5 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1527 - 1529
  • 11
  • [ 271-63-6 ]
  • [ 640735-23-5 ]
Reference: [1] Patent: WO2017/31325, 2017, A1,
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