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[ CAS No. 41910-64-9 ] {[proInfo.proName]}

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Chemical Structure| 41910-64-9
Chemical Structure| 41910-64-9
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Product Details of [ 41910-64-9 ]

CAS No. :41910-64-9 MDL No. :MFCD07371635
Formula : C8H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :BBHMZHDPVNXFMI-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :3016306
Synonyms :

Calculated chemistry of [ 41910-64-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.54
TPSA : 12.03 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.214 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.52 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0387 mg/ml ; 0.000252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 41910-64-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41910-64-9 ]

* 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 [ 41910-64-9 ]
  • Downstream synthetic route of [ 41910-64-9 ]

[ 41910-64-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 25235-85-2 ]
  • [ 41910-64-9 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With sodium cyanoborohydride; acetic acid In N,N-dimethyl-formamide at 20℃; for 2 h;
Stage #2: With water; sodium hydroxide In N,N-dimethyl-formamide
General procedure: 5.1.24. 7-Fluoro-2,3-dihydro-1H-indole (15f) 7-Fluoro-1H-indole (20.0 g, 148 mmol) was dissolved in acetic acid (60 mL) and sodium cyanoborohydride (18.7 g, 296 mmol) was added in portions. The mixture was stirred for 2 h and then poured into 1500 mL of 2 M aqueous NaOH solution. The mixture was extracted with CH2Cl2. The organic layers were combined, washed with brine, dried over MgSO4, and concentrated under reduced pressure to give the title compound (20.0 g, 98percent). 1H NMR (400 MHz, CDCl3) δ 3.08 (2H, t, J = 8.4 Hz), 3.62 (2H, t, J = 8.4 Hz), 6.62-6.66 (1H, m), 6.78-6.83 (1H, m), 6.90 (1H, dd, J = 7.6, 0.4 Hz).
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1649 - 1666
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 1, p. 166 - 178
[3] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
[4] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3105 - 3109
[5] Patent: US2008/27014, 2008, A1, . Location in patent: Page/Page column 39
[6] Patent: US2008/27122, 2008, A1, . Location in patent: Page/Page column 11
[7] Patent: WO2011/119663, 2011, A1, . Location in patent: Page/Page column 241
[8] Patent: WO2012/163456, 2012, A1, . Location in patent: Page/Page column 27-28; 31-32
[9] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2425 - 2437
  • 2
  • [ 100376-53-2 ]
  • [ 41910-64-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 8, p. 1406 - 1412
  • 3
  • [ 20870-77-3 ]
  • [ 41910-64-9 ]
Reference: [1] Patent: US4317820, 1982, A,
  • 4
  • [ 25235-85-2 ]
  • [ 64-19-7 ]
  • [ 41910-64-9 ]
  • [ 860024-86-8 ]
Reference: [1] Patent: WO2012/163456, 2012, A1, . Location in patent: Page/Page column 27-28; 31-32
[2] Patent: WO2012/163792, 2012, A1, . Location in patent: Page/Page column 26; 29
  • 5
  • [ 102493-68-5 ]
  • [ 41910-64-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 8, p. 1406 - 1412
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