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[ CAS No. 51859-98-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 51859-98-4
Chemical Structure| 51859-98-4
Structure of 51859-98-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51859-98-4 ]

CAS No. :51859-98-4 MDL No. :MFCD07785903
Formula : C7H9FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OOMBRKGIWITBLL-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :10374537
Synonyms :

Calculated chemistry of [ 51859-98-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.88
TPSA : 38.05 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.62 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.29 mg/ml ; 0.052 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.251 mg/ml ; 0.00179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 51859-98-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2810
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51859-98-4 ]

* 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 [ 51859-98-4 ]
  • Downstream synthetic route of [ 51859-98-4 ]

[ 51859-98-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 446-48-0 ]
  • [ 51859-98-4 ]
YieldReaction ConditionsOperation in experiment
109 g With potassium carbonate; hydrazine hydrate In ethanol at 0℃; for 48 h; With stirring, 190 g (1.0 mol) of 2-fluorobenzyl bromide were added to a mixture of 250 g (5.0 mol) of hydrazine hydrate and 137 g (1.0 mol) of potassium carbonate in 2 l of ethanol.
The mixture was stirred at room temperature for 2 d and then concentrated under reduced pressure.
The residue was extracted with diethyl ether.
The organic phase was dried over sodium sulphate and concentrated.
The crude product was purified by chromatography on silica gel.
This gave 109 g (76percent of theory) of the target compound.
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 19, p. 3884 - 3888
[2] Patent: WO2005/97784, 2005, A1, . Location in patent: Page/Page column 70-71
[3] Patent: US2012/196861, 2012, A1,
[4] Patent: US2012/196862, 2012, A1,
[5] Patent: US2014/357637, 2014, A1, . Location in patent: Paragraph 1226
  • 2
  • [ 345-35-7 ]
  • [ 51859-98-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 44, p. 10942 - 10951
  • 3
  • [ 51859-98-4 ]
  • [ 256376-24-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 6, p. 781 - 784
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 6, p. 781 - 784
  • 4
  • [ 51859-98-4 ]
  • [ 428854-24-4 ]
Reference: [1] Bioorganic and medicinal chemistry, 2002, vol. 10, # 6, p. 1711 - 1717
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