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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
Structure of 118409-57-7 * Storage: {[proInfo.prStorage]}
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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

Calculated chemistry of [ 118409-57-7 ]

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 Ų

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.

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

[ 118409-57-7 ] Synthesis Path-Upstream   1~3

  • 1
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  • [ 139-85-5 ]
  • [ 118409-57-7 ]
Reference: [1] Journal of Physical Organic Chemistry, 2012, vol. 25, # 12, p. 1261 - 1268
[2] Tetrahedron Letters, 1999, vol. 40, # 38, p. 7031 - 7033
[3] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2344 - 2352
[4] Journal of Pharmaceutical Sciences, 1991, vol. 80, # 5, p. 416 - 418
[5] Justus Liebigs Annalen der Chemie, 1924, vol. 437, p. 143
[6] Journal of Medicinal Chemistry, 1991, vol. 34, # 4, p. 1503 - 1505
[7] Journal of Medicinal Chemistry, 2000, vol. 43, # 8, p. 1550 - 1562
[8] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 1, p. 181 - 186
  • 2
  • [ 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) δ (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) δ (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.
Reference: [1] Patent: US2003/73712, 2003, A1,
  • 3
  • [ 110-89-4 ]
  • [ 109-77-3 ]
  • [ 139-85-5 ]
  • [ 118409-57-7 ]
Reference: [1] Patent: US5217999, 1993, A,
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