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[ CAS No. 1131-52-8 ] {[proInfo.proName]}

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Chemical Structure| 1131-52-8
Chemical Structure| 1131-52-8
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Product Details of [ 1131-52-8 ]

CAS No. :1131-52-8 MDL No. :MFCD00010128
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VAMZHXWLGRQSJS-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :244728
Synonyms :

Calculated chemistry of [ 1131-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.62
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.56 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.85 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.178 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1131-52-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1131-52-8 ]

* 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 [ 1131-52-8 ]
  • Downstream synthetic route of [ 1131-52-8 ]

[ 1131-52-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 621-59-0 ]
  • [ 74-96-4 ]
  • [ 1131-52-8 ]
YieldReaction ConditionsOperation in experiment
96.1% With tetrabutyl ammonium fluoride; sodium hydroxide In water at 25℃; for 4 h; In a 3 L dry reaction flask, 157 g of sodium hydroxide was dissolved in 1500 ml of water, 500 g of isovanillin, 120 g of tetrabutylammonium fluoride, and 537 g of ethyl bromide were added, and the reaction was stirred at 25° C. for 4 hours. After filtration by suction, an off-white solid powder of 3-ethoxy-4-methoxybenzaldehyde was obtained with a purity of 99.9percent and a yield of 96.1percent.
Reference: [1] Patent: CN107827722, 2018, A, . Location in patent: Paragraph 0034-0041
  • 2
  • [ 621-59-0 ]
  • [ 75-03-6 ]
  • [ 1131-52-8 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 203
[2] Patent: WO2003/104204, 2003, A1, . Location in patent: Page 22
[3] Patent: WO2003/104205, 2003, A1, . Location in patent: Page 24
[4] Patent: EP2431371, 2012, A1, . Location in patent: Page/Page column 23
  • 3
  • [ 121-32-4 ]
  • [ 77-78-1 ]
  • [ 1131-52-8 ]
Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 3302,3308[2] Journal of the American Chemical Society, 1931, vol. 53, p. 1912,1914
[3] Recueil des Travaux Chimiques des Pays-Bas, 1939, vol. 58, p. 528,532, 535
[4] Bulletin de la Societe Chimique de France, 1962, p. 496 - 502
[5] Patent: CN105439837, 2016, A, . Location in patent: Paragraph 0019; 0026; 0027
  • 4
  • [ 121-32-4 ]
  • [ 74-88-4 ]
  • [ 1131-52-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1939, vol. 58, p. 528,532, 535
[2] Patent: WO2010/151258, 2010, A1, . Location in patent: Page/Page column 11
[3] Patent: CN107011209, 2017, A, . Location in patent: Paragraph 0024; 0028; 0031; 0034
  • 5
  • [ 121-32-4 ]
  • [ 75-57-0 ]
  • [ 1131-52-8 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 51, p. 11618 - 11624
[2] Acta Chimica Slovenica, 2010, vol. 57, # 1, p. 29 - 36
  • 6
  • [ 92-42-2 ]
  • [ 1131-52-8 ]
Reference: [1] J.Soc.chem.Ind.Japan Spl., 1934, vol. 37, p. 117
[2] J.Soc.chem.Ind.Japan Spl., 1934, vol. 37, p. 117
  • 7
  • [ 621-59-0 ]
  • [ 64-67-5 ]
  • [ 1131-52-8 ]
Reference: [1] Gazzetta Chimica Italiana, 1934, vol. 64, p. 381,390, 393
[2] Justus Liebigs Annalen der Chemie, 1939, vol. 537, p. 143,153
[3] Canadian Journal of Research, Section B: Chemical Sciences, 1937, vol. 15, p. 164[4] Canadian Journal of Research, Section B: Chemical Sciences, 1940, vol. 18, p. 80,83
[5] Chemische Berichte, 1933, vol. 66, p. 450,459
  • 8
  • [ 519-05-1 ]
  • [ 1131-52-8 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1930, vol. 62, p. 2039,2043[2] Chemische Berichte, 1931, vol. 64, p. 274,279 Anm. 12
  • 9
  • [ 1131-52-8 ]
  • [ 608141-43-1 ]
Reference: [1] Patent: WO2018/61034, 2018, A1,
[2] Patent: WO2017/94031, 2017, A2,
  • 10
  • [ 1131-52-8 ]
  • [ 608141-42-0 ]
Reference: [1] Patent: WO2016/202806, 2016, A1,
[2] Patent: WO2016/202806, 2016, A1,
[3] Patent: WO2017/85568, 2017, A1,
[4] Patent: EP2431371, 2012, A1,
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