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[ CAS No. 3718-88-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3718-88-5
Chemical Structure| 3718-88-5
Structure of 3718-88-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3718-88-5 ]

CAS No. :3718-88-5 MDL No. :MFCD00012857
Formula : C7H9ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :PYFDZOCGFHIRST-UHFFFAOYSA-N
M.W : 269.51 Pubchem ID :2723861
Synonyms :

Calculated chemistry of [ 3718-88-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.8
TPSA : 26.02 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0393 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.134 mg/ml ; 0.000496 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.107 mg/ml ; 0.000398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.56

Safety of [ 3718-88-5 ]

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 [ 3718-88-5 ]

* 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 [ 3718-88-5 ]
  • Downstream synthetic route of [ 3718-88-5 ]

[ 3718-88-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 200706-60-1 ]
  • [ 3718-88-5 ]
YieldReaction ConditionsOperation in experiment
35.9%
Stage #1: With hydrazine hydrate In ethanol at 60 - 70℃; for 2.83333 h;
Stage #2: With hydrogenchloride In water for 0.5 h;
2.0 g (5.6 mmol) of (A) and 20mL of absolute ethanol was added. After heating to 60 ° C, a solution of hydrazine hydrate in ethanol (0.42 g, 8.4 mmol of hydrazine hydrate dissolved in 3 mL of absolute ethanol) was gradually added dropwise with stirring. Heat stirring reaction 20min. A yellow precipitate generated. Stirring was stopped. 70° C water bath maintained 2.5h. Cooled to RT and precipitated a lot of yellow. The reaction mixture was acidified by adding 4 mL of 1 mol / L hydrochloric acid solution to the reaction bottle. Stirring 30min. Filtration. Washing the filter residue with a small amount of water; The filtrates were combined. Evaporated to dryness under reduced pressure. Vacuum drying to obtain 0.539 g of a yellow solid (B), yield 35.9percent.
Reference: [1] Patent: CN106187823, 2016, A, . Location in patent: Paragraph 0028; 0029
  • 2
  • [ 60076-09-7 ]
  • [ 3718-88-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1992, vol. 111, # 1, p. 22 - 28
  • 3
  • [ 3718-88-5 ]
  • [ 163042-96-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 21, p. 3614 - 3621
  • 4
  • [ 24424-99-5 ]
  • [ 3718-88-5 ]
  • [ 263351-43-5 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine In dichloromethane at 20℃; for 1.5 h; A suspension of 3-iodobenzylamine hydrochloride (4.95 g, 18.4 mrnol) in dichloromethane (100 mL) was treated with trieihylamine (3.1 mL, 22 mmol) and di-tert-butyl dicarbonate (4.40 g, 20 mmol) artid the resulting solution stirred at room temperature for 1.5 hours. The reaction fixture was then washed with 2M hydrochloric acid (30 mL), water (30 mL), cried over sodium sulfate and concentrated in vacuo to afford the title compound as a colourless solid in quantitative yield, 6.43 g. HNMR (400MHz, CDCI3) 8 : 1.46 (9H, s), 4.21-4. SO (2H, m), 4. 79-4. 89 (1 H, bs), 7.06 (1H, dd), 7.25 (1H, d), 7.60 (1H, d), 7.63 (1H, s); LRMS ESl m/z 332 [M-H]-
Reference: [1] Patent: WO2005/92840, 2005, A1, . Location in patent: Page/Page column 73
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1488 - 1492
[3] Patent: US2005/182091, 2005, A1, . Location in patent: Page/Page column 31-32
[4] Patent: US2005/222128, 2005, A1, . Location in patent: Page/Page column 47
[5] Patent: WO2008/61108, 2008, A2, . Location in patent: Page/Page column 115
[6] Patent: WO2004/108676, 2004, A1, . Location in patent: Page 161
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