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[ CAS No. 118409-57-7 ] {[proInfo.proName]}

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Chemical Structure| 118409-57-7
Chemical Structure| 118409-57-7
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Quality Control of [ 118409-57-7 ]

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Product Details of [ 118409-57-7 ]

CAS No. :118409-57-7 MDL No. :MFCD00133899
Formula : C10H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VTJXFTPMFYAJJU-UHFFFAOYSA-N
M.W : 186.17 Pubchem ID :2052
Synonyms :
RG-50810;Tyrphostin A23;Tyrphostin AG-18;RG-50858;TX 825;Tyrphostin 23
Chemical Name :2-(3,4-Dihydroxybenzylidene)malononitrile

Calculated chemistry of [ 118409-57-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.69
TPSA : 88.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.68 mg/ml ; 0.00901 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.356 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.51
Solubility : 5.74 mg/ml ; 0.0308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 118409-57-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P270-P264-P308+P311-P405 UN#:N/A
Hazard Statements:H371-H373 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118409-57-7 ]

* 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.

  • Downstream synthetic route of [ 118409-57-7 ]

[ 118409-57-7 ] Synthesis Path-Downstream   1~8

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  • [ 122520-85-8 ]
  • 2
  • [ 118409-57-7 ]
  • [ 108-24-7 ]
  • 3,4-diacetoxybenzylidenemalonitrile [ No CAS ]
  • 3
  • [ 109-77-3 ]
  • [ 139-85-5 ]
  • [ 118409-57-7 ]
  • 4
  • [ 7664-93-9 ]
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  • [ 122520-85-8 ]
  • 5
  • [ 6515-06-6 ]
  • [ 109-77-3 ]
  • [ 495411-89-7 ]
  • [ 118409-57-7 ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide; In methanol; ethyl acetate; Example 12 Preparation of 2-(3,4-Dihydroxy-benzylidene)-malononitrile A mixture of 3,4-Bis-methoxymethoxy-benzaldehyde (1.0 mmol), malononitrile (1.0 mmol), and NaOH (2 mg) in 5 mL of MeOH was stirred for 24 at room temperature. After solvent removal, the residue was dissolved in EtOAc and filtered through a silica pad. Solvent was evaporated to afford condensation product, 2-(3,4-bis-methoxymethoxy-benzylidene)-malononitrile, as a yellow solid (yield 94percent). 1H-NMR (300 MHz, CDCl3) delta (ppm) 7.86 (s, 1H), 7.68 (s, 1H), 7.53 (d, J=9 Hz, 1H), 7.29 (d, J=9 Hz, 1H), 5.35 (s, 2H), 5.28 (s, 2H), 3.54 (s, 3H), 3.53 (s, 3H). 13C-NMR (75 MHz) delta (ppm) 168.1,167.6, 149.8,147.9, 134.6,127.7, 126.1,121.0, 118.8, 116.8, 96.0, 95.5, 56.9, 56.8.
  • 6
  • [ 110-89-4 ]
  • [ 109-77-3 ]
  • [ 139-85-5 ]
  • [ 118409-57-7 ]
YieldReaction ConditionsOperation in experiment
86% In ethanol; EXAMPLE 1 3,4-Dihydroxybenzylidene malononitrile To 11 g (80 mmol) of 3,4-dihydroxybenzaldehyde and 5.5 g (83 mmol) of malononitrile in 40 ml of ethanol, 7 drops of piperidine were added and the mixture was heated at 70° C. for 0.5-1 hour and then poured into water. The resulting solid precipitate was separated by filtration to give 12.7 g (86percent yield) of a yellow solid, m.p. 225° C.
YieldReaction ConditionsOperation in experiment
preferred examples of which include:...1-carboxy-2-(3,4-dihydroxyphenyl)ethylene1,1-dicyano-2-(3-hydroxyphenyl)ethylene1-cyano-1-carboxy-2-(2,5-dihydroxyphenyl)ethylene1-carboxy-1-cyano-2-(3,4-dihydroxphenyl)ethylene1,1-dicyano-2-(3,4-dihydroxyphenyl)ethylene1,1-dicyano-2-(3-methoxy-4,5-dihydroxyphenyl)ethylene1,1-dicyano-2-(3,4,5-trihydroxyphenyl)ethylene1-amido-1-cyano-2-(3,4-dihydroxyphenyl)ethylene...
Particularly preferred mixtures of minoxidil and an ester according to the invention include the following:Minoxidil and 1,1-dicyano-2-(3,4-dihydroxyphenyl)ethyleneMinoxidil and 1,1-dicyano-2-(3-methoxy-4,5-dihydroxyphenyl) ethyleneMinoxidil and 1-amido-1-cyano-2-(3,4-dihydroxyphenyl) ethyleneMinoxidil and 1-thioamido-1-cyano-2-(3,4-dihydroxyphenyl) ethyleneMinoxidil and 1,1-dicyano-2-hydroxy-2-(3,4,5-trihydroxyphenyl)ethylene.
preferred examples of which include: ... 1-cyano-1-carboxy-2-(2,5-dihydroxyphenyl)ethylene 1-carboxy-1-cyano-2-(3,4-dihydroxyphenyl)ethylene 1,1-dicyano-2-(3,4-dihydroxyphenyl)ethylene 1,1-dicyano-2-(3-methoxy-4,5-dihydroxyphenyl)ethylene ...
preferred examples of which include: ...1-cyano-1-carboxy-2-(2,5-dihydroxyphenyl)ethylene 1-carboxy-1-cyano-2-(3,4-dihydroxphenyl)ethylene 1,1-dicyano-2-(3,4-dihydroxyphenyl)ethylene 1,1-dicyano-2-(3-methoxy-4,5-dihydroxyphenyl)ethylene ...

  • 8
  • [ 110-91-8 ]
  • [ 118409-57-7 ]
  • 3,4-dichlorophenyl isocyanide [ No CAS ]
  • 2-amino-1-(3,4-dichlorophenyl)-4-(3,4-dihydroxyphenyl)-5-morpholin-4-yl-1H-pyrrole-3-carbonitrile [ No CAS ]
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