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[ CAS No. 31825-29-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31825-29-3
Chemical Structure| 31825-29-3
Chemical Structure| 31825-29-3
Structure of 31825-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31825-29-3 ]

CAS No. :31825-29-3 MDL No. :MFCD06247877
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FLUXMXNLUOSZPT-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :9898990
Synonyms :

Calculated chemistry of [ 31825-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.9
TPSA : 26.3 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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.19 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.111 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 31825-29-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31825-29-3 ]

* 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 [ 31825-29-3 ]
  • Downstream synthetic route of [ 31825-29-3 ]

[ 31825-29-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 2944-47-0 ]
  • [ 31825-29-3 ]
YieldReaction ConditionsOperation in experiment
86.5% With trichlorophosphate In <i>N</i>-methyl-acetamide; water; ethyl acetate EXAMPLE 2
Preparation of 3-isopropyl-4-methoxybenzaldehyde
A 5L three-necked round bottom flask was equipped with mechanical agitation and provided with an inert gas blanket.
The flask was charged with 1-isopropyl-2-methoxybenzene (859 g, 5.85 moles) and dimethylformamide (1584 mL, 20.46 moles), and the mixture was heated to 80° C. Phosphorus oxychloride (2690 g, 17.54 moles) was added to the reaction mixture over approximately 3 h while maintaining the temperature of the reaction mixture between 80° C. and 90° C.
The addition of POCl3 caused an immediate color change with continuous darkening over the course of the reaction.
The reaction mixture was maintained at 80° C. for approximately 16 h, then checked by HPLC for presence of unreacted starting materials.
The reaction mixture was quenched by slow addition over approximately 2 h to icewater (8 kg total, 5 kg ice); alternatively the reaction mixture was added over approximately 3 h to deionized water (10L) in a jacketed 30L reactor whose cooling bath was maintained between 0° and 5° C. Ethyl acetate (12L) was added to the quenched reaction with stirring.
After settling, the layers were separated, and the aqueous layer was washed with additional ethyl acetate (4L).
The combined organic layers were washed with saturated aqueous sodium bicarbonate solution (4L) and saturated aqueous sodium chloride (4L).
The ethyl acetate was removed by vacuum distillation to yield 3-isopropyl-4-methoxybenzaldehyde (881 g, 86.5percent).
Reference: [1] Patent: US2003/157671, 2003, A1,
[2] Canadian Journal of Chemistry, 1992, vol. 70, # 5, p. 1446 - 1454
[3] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
[4] Journal of Natural Products, 2014, vol. 77, # 9, p. 2134 - 2137
[5] Journal of the American Chemical Society, 2018, vol. 140, # 10, p. 3569 - 3573
  • 2
  • [ 24591-33-1 ]
  • [ 68-12-2 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
[2] Journal of the American Chemical Society, 2018, vol. 140, # 10, p. 3569 - 3573
[3] Canadian Journal of Chemistry, 1992, vol. 70, # 5, p. 1446 - 1454
  • 3
  • [ 4885-02-3 ]
  • [ 2944-47-0 ]
  • [ 31825-29-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 7, p. 2736 - 2748
  • 4
  • [ 2944-47-0 ]
  • [ 68-12-2 ]
  • [ 31825-29-3 ]
Reference: [1] Patent: WO2004/67482, 2004, A2, . Location in patent: Page 50-51
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4790 - 4799
  • 5
  • [ 80041-89-0 ]
  • [ 157790-73-3 ]
  • [ 31825-29-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 46, p. 9903 - 9909
  • 6
  • [ 2591-86-8 ]
  • [ 24591-33-1 ]
  • [ 31825-29-3 ]
Reference: [1] Journal of Natural Products, 2014, vol. 77, # 9, p. 2134 - 2137
  • 7
  • [ 702-23-8 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 8
  • [ 134435-47-5 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 9
  • [ 134435-48-6 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 10
  • [ 134435-46-4 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 11
  • [ 75-29-6 ]
  • [ 123-11-5 ]
  • [ 31825-29-3 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 909,911
  • 12
  • [ 621-59-0 ]
  • [ 31825-29-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 46, p. 9903 - 9909
  • 13
  • [ 88-69-7 ]
  • [ 31825-29-3 ]
Reference: [1] Journal of Natural Products, 2014, vol. 77, # 9, p. 2134 - 2137
[2] Journal of the American Chemical Society, 2018, vol. 140, # 10, p. 3569 - 3573
  • 14
  • [ 39863-70-2 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
  • 15
  • [ 134435-50-0 ]
  • [ 31825-29-3 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 1, p. 127 - 132
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