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Chemical Structure| 100-10-7
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Usman Sabir ; Hafiz Muhammad Irfan ; Alamgeer , et al. DOI: PubMed ID:

Abstract: Western diet style (fast food), which includes fatty frozen junk food, lard, processed meats, whole-fat dairy foods, cream, mayonnaise, butter, snacks, and fructose, is a primary etiological determinant for developing nonalcoholic steatohepatitis (NASH) worldwide. Here the primary focus is to see the impact of naturally identified essential oil on disease mechanisms developed in an animal model using the same ingredients. Currently, symptomatic therapies are recommended for the management of NASH due to non-availability of specific treatments. Therefore, the present study was designed to evaluate the potential anti-NASH effect of nerolidol in a rat model fed with a purpose-built diet. The diet substantially induced insulin resistance, hepatic steatosis, dyslipidemia, and elevation of liver enzymes in the experimental animals. The levels of liver oxidative stress markers, nitrites (NO2–), serum pro-inflammatory cytokine (TNF-α) and hepatic collagen were increased in disease control rats. Nerolidol oral treatment in ascending dose order of 250 and 500 mg/kg substantially reduced the steatosis (macrovesicular and microvesicular), degeneration of hepatocytes, and inflammatory cells infiltration. The amounts of circulatory TNF-α and tissue collagen were also reduced at 500 mg/kg dose of nerolidol, expressing its anti-fibrotic effect. The current study described the multiple-hit pathophysiology of NASH as enhanced steatosis, pro-inflammatory markers, and oxidative stress in rats, which resulted in the development of vicious insulin resistance. Nerolidol treatment significantly reduced hepatic lipid accumulation and halted disease progression induced by a hypercaloric diet.

Keywords: Western diet ; Non-alcoholic steatohepatitis ; Insulin resistance ; Inflammation ; Nerolidol

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Product Details of [ 100-10-7 ]

CAS No. :100-10-7 MDL No. :MFCD00003381
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :BGNGWHSBYQYVRX-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :7479
Synonyms :
4-Dimethylaminobenzaldehyde
Chemical Name :4-(Dimethylamino)benzaldehyde

Calculated chemistry of [ 100-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.04
TPSA : 20.31 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.993 mg/ml ; 0.00665 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.08 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.545 mg/ml ; 0.00366 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-10-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Applications of [ 100-10-7 ]

p-Dimethylaminobenzaldehyde (100-10-7) has been used in the preparation of Hoechst 34580 (CAS: 23555-00-2). Hoechst 34580 (HOE 34580) is a cell-permeable blue fluorescent dye employed for DNA and cell nucleus staining, and it exhibits potential as a therapeutic agent for Alzheimer's disease.

Application In Synthesis of [ 100-10-7 ]

* 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 [ 100-10-7 ]
  • Downstream synthetic route of [ 100-10-7 ]

[ 100-10-7 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 1753-47-5 ]
  • [ 67-52-7 ]
  • [ 100-10-7 ]
Reference: [1] Helvetica Chimica Acta, 2014, vol. 97, # 9, p. 1219 - 1236
  • 2
  • [ 99365-97-6 ]
  • [ 4149-06-8 ]
  • [ 100-10-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1985, vol. 327, # 2, p. 209 - 219
  • 3
  • [ 100-10-7 ]
  • [ 1552-42-7 ]
Reference: [1] Patent: CN106565650, 2017, A,
  • 4
  • [ 573-17-1 ]
  • [ 100-10-7 ]
  • [ 4707-71-5 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, # 10, p. 1691 - 1693
  • 5
  • [ 100-10-7 ]
  • [ 623-24-5 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 23, p. 4079 - 4085
  • 6
  • [ 100-10-7 ]
  • [ 67-64-1 ]
  • [ 5432-53-1 ]
YieldReaction ConditionsOperation in experiment
67.73% With sodium hydroxide In water at 0 - 20℃; General procedure: A solution of substituted benzaldehydes (50 mmol) in acetone (50 ml) was cooled to 0°C in an ice bath. To this a 10percent aqueous NaOH solution was added dropwise and the reaction mixture was allowed to attain RT. It was then stirred at room temperature till the completion of the reaction. Acetone was removed under reduced pressure and the reaction was dissolved in ethyl acetate and washed with dilute HCl. The organic layer was separated wash twice with water, dried over anhydrous Na2SO4 and concentrated under reduced pressure. The crude product was purified by column chromatography (Silica gel, 100-200 mesh, 9:1 hexane/ethyl acetate) to give the pure product.
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 19, p. 3429 - 3447
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 7, p. 944 - 947
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 12, p. 3784 - 3787
[4] Journal of Organic Chemistry, 1939, vol. 3, p. 13
[5] Helvetica Chimica Acta, 1931, vol. 14, p. 1340,1348
[6] Chemische Berichte, 1902, vol. 35, p. 3577
[7] Ztschr. f. Farbenindustrie, vol. 5, p. 303[8] Chem. Zentralbl., 1906, vol. 77, # II, p. 1324
[9] Organic Letters, 2012, vol. 14, # 13, p. 3506 - 3509
[10] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 962 - 971
  • 7
  • [ 123-75-1 ]
  • [ 100-10-7 ]
  • [ 5432-53-1 ]
Reference: [1] Patent: US5214151, 1993, A,
  • 8
  • [ 100-10-7 ]
  • [ 29942-64-1 ]
  • [ 5432-53-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 24, p. 5974 - 5977
  • 9
  • [ 64-17-5 ]
  • [ 100-10-7 ]
  • [ 67-64-1 ]
  • [ 5432-53-1 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 3577
  • 10
  • [ 3167-62-2 ]
  • [ 100-10-7 ]
  • [ 3167-63-3 ]
  • [ 6798-58-9 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 1332 - 1343
  • 11
  • [ 100-10-7 ]
  • [ 6083-47-2 ]
YieldReaction ConditionsOperation in experiment
87% With hydroxylamine hydrochloride; sodium carbonate; scandium tris(trifluoromethanesulfonate) In water at 135℃; for 0.25 h; Microwave irradiation; Sealed vial General MW procedure: A mixture of Sc(OTf)3 (10 mol percent, 49 mg), aldehyde (1 mmol), NH2OH*HCl (1 mmol, 69 mg) and Na2CO3 (1 mmol) was placed in a safe pressure regulation 10 mL pressurized vial containing H2O (1 mL). The vial was sealed with a 'snap-on' cap and irradiated in a single-mode CEM Discover Bench Mate microwave reactor at 300 W and 135 °C for 15-35 min. After the reaction was complete (periodic TLC monitoring), the mixture was allowed to cool to room temperature and was extracted with EtOAc (3 .x. 10 mL). The combined organic phase was dried over Na2SO4, filtered and the solvent was removed under vacuum. The leftover residue was purified by column chromatography on silica gel (EtOAc/hexane 3:7 as eluent) and then characterized based on their physical and spectral data.
Reference: [1] Journal of Materials Chemistry, 2012, vol. 22, # 35, p. 18115 - 18118
[2] European Journal of Organic Chemistry, 2011, # 12, p. 2226 - 2229
[3] Tetrahedron Letters, 2011, vol. 52, # 44, p. 5851 - 5854
[4] Catalysis Communications, 2017, vol. 91, p. 38 - 42
[5] Organic Letters, 2016, vol. 18, # 22, p. 5788 - 5791
  • 12
  • [ 100-10-7 ]
  • [ 6083-47-2 ]
  • [ 1703-46-4 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3149 - 3153
  • 13
  • [ 100-10-7 ]
  • [ 6083-47-2 ]
  • [ 619-84-1 ]
  • [ 1197-19-9 ]
Reference: [1] Journal of Chemical Research, 2017, vol. 41, # 8, p. 465 - 468
  • 14
  • [ 121-69-7 ]
  • [ 68-12-2 ]
  • [ 619-22-7 ]
  • [ 579-72-6 ]
  • [ 100-10-7 ]
Reference: [1] Journal of Organometallic Chemistry, 2018, vol. 855, p. 18 - 25
  • 15
  • [ 100-10-7 ]
  • [ 50438-75-0 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 7009 - 7019
  • 16
  • [ 100-10-7 ]
  • [ 115282-41-2 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 3572
  • 17
  • [ 66379-84-8 ]
  • [ 115282-41-2 ]
  • [ 100-10-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1920, vol. <4> 27, p. 50
  • 18
  • [ 100-10-7 ]
  • [ 311795-38-7 ]
Reference: [1] Patent: WO2016/90350, 2016, A1,
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