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Esters
Diethyl 2-ethylidenemalonate
Esters
Aliphatic Chain Hydrocarbons Alkenes

[ CAS No. 1462-12-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1462-12-0
Chemical Structure| 1462-12-0
Chemical Structure| 1462-12-0
Structure of 1462-12-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1462-12-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1462-12-0 ]

SDS Specification
Alternatived Products of [ 1462-12-0 ]

Product Details of [ 1462-12-0 ]

CAS No. :1462-12-0 MDL No. :MFCD00009145
Formula : C9H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LBBAWVLUOZVYCC-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :73831
Synonyms :

Calculated chemistry of [ 1462-12-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 52.6 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 3.11 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -2.6
Solubility : 0.472 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.89 mg/ml ; 0.0478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 1462-12-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1462-12-0 ]

* 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 [ 1462-12-0 ]
  • Downstream synthetic route of [ 1462-12-0 ]

[ 1462-12-0 ] Synthesis Path-Upstream   1~33

  • 1
  • [ 109-72-8 ]
  • [ 1462-12-0 ]
  • [ 917-65-7 ]
  • [ 759-36-4 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 4, p. 396 - 403
  • 2
  • [ 1462-12-0 ]
  • [ 594-19-4 ]
  • [ 917-65-7 ]
  • [ 759-36-4 ]
  • [ 125001-54-9 ]
  • [ 133-13-1 ]
Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 4, p. 396 - 403
  • 3
  • [ 1462-12-0 ]
  • [ 133-13-1 ]
Reference： [1] Journal of the American Chemical Society, 1934, vol. 56, p. 2425
[2] Journal of the American Chemical Society, 1934, vol. 56, p. 2425
[3] Journal of the American Chemical Society, 1941, vol. 63, p. 3455
  • 4
  • [ 928-49-4 ]
  • [ 1462-12-0 ]
  • [ 133-13-1 ]
Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 4, p. 396 - 403
  • 5
  • [ 1462-12-0 ]
  • [ 125001-54-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 6
  • [ 1462-12-0 ]
  • [ 125001-53-8 ]
  • [ 125001-54-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 7
  • [ 1462-12-0 ]
  • [ 563-43-9 ]
  • [ 83-27-2 ]
  • [ 133-13-1 ]
Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 4, p. 396 - 403
  • 8
  • [ 1462-12-0 ]
  • [ 62485-87-4 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 9
  • [ 1462-12-0 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 10
  • [ 1462-12-0 ]
  • [ 88626-90-8 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 11
  • [ 1462-12-0 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 12
  • [ 1462-12-0 ]
  • [ 105486-13-3 ]
  • [ 759-29-5 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 13
  • [ 1462-12-0 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Tetrahedron, 1989, vol. 45, # 13, p. 4163 - 4176
  • 14
  • [ 1462-12-0 ]
  • [ 759-36-4 ]
  • [ 82297-04-9 ]
  • [ 133-13-1 ]
Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 4, p. 396 - 403
  • 15
  • [ 1462-12-0 ]
  • [ 601-75-2 ]
Reference： [1] Journal of the Chemical Society, 1923, vol. 123, p. 1623
  • 16
  • [ 1462-12-0 ]
  • [ 609-09-6 ]
Reference： [1] Journal of Organic Chemistry, 1982, vol. 47, # 5, p. 891 - 892
  • 17
  • [ 75-07-0 ]
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
Reference： [1] Synthesis, 2006, # 6, p. 1045 - 1049
[2] Chemistry - A European Journal, 2015, vol. 21, # 52, p. 18961 - 18965
[3] Journal of the American Chemical Society, 1984, vol. 106, # 18, p. 5335 - 5348
[4] Arkiv foer Kemi, 1951, vol. 3, p. 273,276
[5] Journal of the Chemical Society, 1923, vol. 123, p. 3345[6] Journal of the Chemical Society, 1925, vol. 127, p. 465
[7] Journal of the Chemical Society, 1923, vol. 123, p. 1623
[8] Journal of the Chemical Society, 1923, vol. 123, p. 1623
[9] Justus Liebigs Annalen der Chemie, 1883, vol. 218, p. 166
[10] Journal fuer Praktische Chemie (Leipzig), 1911, vol. <2> 84, p. 101
[11] Organic Letters, 2009, vol. 11, # 12, p. 2707 - 2710
[12] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 16, p. 4424 - 4432
  • 18
  • [ 80436-86-8 ]
  • [ 1462-12-0 ]
Reference： [1] Tetrahedron Letters, 1981, vol. 22, # 32, p. 3043 - 3046
  • 19
  • [ 55962-05-5 ]
  • [ 133-13-1 ]
  • [ 1462-12-0 ]
  • [ 1373511-56-8 ]
Reference： [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7344 - 7350
  • 20
  • [ 133-13-1 ]
  • [ 149552-43-2 ]
  • [ 1462-12-0 ]
Reference： [1] Australian Journal of Chemistry, 2017, vol. 70, # 4, p. 430 - 435
  • 21
  • [ 14668-82-7 ]
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
Reference： [1] Bulletin of the Chemical Society of Japan, 1972, vol. 45, p. 1884 - 1888
  • 22
  • [ 172845-79-3 ]
  • [ 1462-12-0 ]
  • [ 209-22-3 ]
Reference： [1] Tetrahedron Letters, 1995, vol. 36, # 44, p. 8039 - 8042
  • 23
  • [ 140230-63-3 ]
  • [ 1462-12-0 ]
Reference： [1] Acta Chimica Hungarica, 1991, vol. 128, # 6, p. 823 - 829
  • 24
  • [ 133-13-1 ]
  • [ 1462-12-0 ]
Reference： [1] Tetrahedron Letters, 1981, vol. 22, # 32, p. 3043 - 3046
  • 25
  • [ 75-07-0 ]
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
  • [ 51689-19-1 ]
Reference： [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, p. 2229 - 2231
  • 26
  • [ 570-08-1 ]
  • [ 1462-12-0 ]
Reference： [1] Acta Chimica Hungarica, 1991, vol. 128, # 6, p. 823 - 829
  • 27
  • [ 51689-19-1 ]
  • [ 1462-12-0 ]
Reference： [1] Acta Chimica Hungarica, 1991, vol. 128, # 6, p. 823 - 829
  • 28
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
Reference： [1] Journal of the American Chemical Society, 2012, vol. 134, # 17, p. 7344 - 7350
  • 29
  • [ 557-91-5 ]
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
Reference： [1] Journal of the Chemical Society, 1927, p. 1992
[2] Chemische Berichte, 1927, vol. 60, p. 956
  • 30
  • [ 105-53-3 ]
  • [ 123-63-7 ]
  • [ 1462-12-0 ]
Reference： [1] Annales de Chimie (Cachan, France), 1955, vol. <12> 10, p. 497,531
[2] Organic Syntheses, 1952, vol. 32, p. 54
  • 31
  • [ 64-17-5 ]
  • [ 1462-12-0 ]
Reference： [1] Journal of the Chemical Society, 1927, p. 1992
  • 32
  • [ 64-17-5 ]
  • [ 105-53-3 ]
  • [ 1462-12-0 ]
  • [ 51689-19-1 ]
Reference： [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, p. 2229 - 2231
  • 33
  • [ 1462-12-0 ]
  • [ 583878-42-6 ]
Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 50, p. 8749 - 8752

Tags: 1462-12-0 synthesis path| 1462-12-0 SDS| 1462-12-0 COA| 1462-12-0 purity| 1462-12-0 application| 1462-12-0 NMR| 1462-12-0 COA| 1462-12-0 structure

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