Home Cart 0 Sign in  
X

[ CAS No. 39250-90-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 39250-90-3
Chemical Structure| 39250-90-3
Chemical Structure| 39250-90-3
Structure of 39250-90-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 39250-90-3 ]

Related Doc. of [ 39250-90-3 ]

Alternatived Products of [ 39250-90-3 ]

Product Details of [ 39250-90-3 ]

CAS No. :39250-90-3 MDL No. :MFCD02261755
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SNIGEINPLSDHBQ-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :2758573
Synonyms :

Calculated chemistry of [ 39250-90-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.25
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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.644 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.898 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0947 mg/ml ; 0.000577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 39250-90-3 ]

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 [ 39250-90-3 ]

* 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 [ 39250-90-3 ]
  • Downstream synthetic route of [ 39250-90-3 ]

[ 39250-90-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2233-18-3 ]
  • [ 74-88-4 ]
  • [ 39250-90-3 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18 h; 3,5-Dimethyl-4-hydroxybenzaldehyde(1.54 g, 10.3 mmol), iodomethane (0.77 mL, 12.4 mmol), and K2CO3(1.71 g, 12.4 mmol) were stirred in DMF (10.0 mL) at room temperature.After 18 h, the reaction was extracted into EtOAc (100 mL) and washed with H2O (2x25 mL) and brine (25 mL), dried over Na2SO4, filtered, and concentrated.Flash chromatographic purification over silica (9:1 hexanes:EtOAc) afforded3,5-dimethyl-4-methoxybenzaldehydeas a white solid (1.60 g, 95percent).1H-NMR (500 MHz, CDCl3)d9.88 (s, 1H), 7.56 (s, 2H), 3.78 (s, 3H), 2.35 (s, 6H);13C-NMR (125 MHz, CDCl3)d191.69, 162.41, 132.25, 131.94, 130.73, 59.71, 16.19; GC-MS 163m/z[MH]+, C10H12O2requires 163; RP-HPLC: >99percent pure.
61% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18 h; To a solution of 4-hydroxy-3,5-dimethylbenzaldehyde (100mg, 0.67mmol) and potassium carbonate (111mg, 0.80mmol) in DMF (1.5mL) was added methyl iodide (50µL, 0.80mmol). The reaction mixture was stirred at room temperature for 18h. After complete turnover ethyl acetate (10mL) was added and the solution was washed two times with water and brine. The organic layer was dries over MgSO4, filtered and the solvent was removed in vacuum. The residue was purified by silica gel chromatography (cyclohexane : ethyl acetate 6:1) to give 67mg (61percent) as a colorless oil. HPLC: Rt=5.56min. 1H-NMR (CDCl3, 500MHz): [ppm] = 9.88 (s, 1H), 7.55 (s, 2H), 3.78 (s, 3H), 2.35 (s, 6H). 13C-NMR (CDCl3, 125MHz): [ppm]= 191.8, 162.6, 132.4, 132.1, 130.9, 59.9, 16.3.
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 20, p. 6348 - 6358
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 15, p. 3441 - 3449
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 19, p. 4630 - 4637
[4] Angewandte Chemie - International Edition, 2014, vol. 53, # 41, p. 11056 - 11059[5] Angew. Chem., 2015, vol. 126, # 41, p. 11236 - 11239,4
  • 2
  • [ 2233-18-3 ]
  • [ 80-48-8 ]
  • [ 39250-90-3 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 1, p. 270 - 283
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 39250-90-3 ]

Aryls

Chemical Structure| 67639-61-6

[ 67639-61-6 ]

2-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 32723-67-4

[ 32723-67-4 ]

4-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 4925-88-6

[ 4925-88-6 ]

2,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 1011-27-4

[ 1011-27-4 ]

3,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 135-02-4

[ 135-02-4 ]

2-Methoxybenzaldehyde

Similarity: 0.95

Aldehydes

Chemical Structure| 67639-61-6

[ 67639-61-6 ]

2-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 32723-67-4

[ 32723-67-4 ]

4-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 4925-88-6

[ 4925-88-6 ]

2,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 1011-27-4

[ 1011-27-4 ]

3,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 135-02-4

[ 135-02-4 ]

2-Methoxybenzaldehyde

Similarity: 0.95

Ethers

Chemical Structure| 67639-61-6

[ 67639-61-6 ]

2-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 32723-67-4

[ 32723-67-4 ]

4-Methoxy-3-methylbenzaldehyde

Similarity: 0.98

Chemical Structure| 4925-88-6

[ 4925-88-6 ]

2,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 1011-27-4

[ 1011-27-4 ]

3,5-Dimethoxy-4-methylbenzaldehyde

Similarity: 0.95

Chemical Structure| 135-02-4

[ 135-02-4 ]

2-Methoxybenzaldehyde

Similarity: 0.95