Home Cart 0 Sign in  
X

[ CAS No. 2305-13-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2305-13-7
Chemical Structure| 2305-13-7
Chemical Structure| 2305-13-7
Structure of 2305-13-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2305-13-7 ]

Related Doc. of [ 2305-13-7 ]

Alternatived Products of [ 2305-13-7 ]

Product Details of [ 2305-13-7 ]

CAS No. :2305-13-7 MDL No. :MFCD00016571
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :C6H5C2H2CH2OHO2CH4 InChI Key :MWOMNLDJNQWJMK-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :16822
Synonyms :
Chemical Name :4-(3-Hydroxypropyl)-2-methoxyphenol

Calculated chemistry of [ 2305-13-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.7
TPSA : 49.69 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.17 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.11 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.469 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2305-13-7 ]

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 [ 2305-13-7 ]

* 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.

  • Downstream synthetic route of [ 2305-13-7 ]

[ 2305-13-7 ] Synthesis Path-Downstream   1~96

  • 1
  • [ 110-86-1 ]
  • [ 2305-13-7 ]
  • [ 122-04-3 ]
  • [ 22805-51-2 ]
  • 2
  • [ 64-17-5 ]
  • [ 61292-90-8 ]
  • [ 2305-13-7 ]
  • 7
  • 2-hydroxy-5-(3-hydroxy-propyl)-3-methoxy-benzoic acid [ No CAS ]
  • [ 2305-13-7 ]
  • 9
  • [ 2305-13-7 ]
  • [ 103-71-9 ]
  • 2-methoxy-1-phenylcarbamoyloxy-4-(3-phenylcarbamoyloxy-propyl)-benzene [ No CAS ]
  • 11
  • [ 186581-53-3 ]
  • [ 2305-13-7 ]
  • [ 85774-53-4 ]
  • [ 85774-52-3 ]
  • 13
  • [ 24589-78-4 ]
  • [ 2305-13-7 ]
  • 2-Methoxy-1-trimethylsilanyloxy-4-(3-trimethylsilanyloxy-propyl)-benzene [ No CAS ]
  • 14
  • [ 1117-96-0 ]
  • [ 2305-13-7 ]
  • 1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diol [ No CAS ]
  • 16
  • [ 2305-13-7 ]
  • [ 85774-51-2 ]
  • [ 85774-50-1 ]
  • 19
  • [ 5155-65-7 ]
  • [ 2305-13-7 ]
  • 20
  • [ 2305-13-7 ]
  • [ 23951-09-9 ]
  • 22
  • [ 2305-13-7 ]
  • [ 108-24-7 ]
  • [ 22753-28-2 ]
  • 23
  • Veratrylglycerin-β-dihydroconiferylether [ No CAS ]
  • [ 2305-13-7 ]
  • 24
  • [ 97133-59-0 ]
  • [ 2305-13-7 ]
  • 25
  • [ 458-36-6 ]
  • [ 2305-13-7 ]
  • [ 458-35-5 ]
  • 28
  • [ 2305-13-7 ]
  • [ 108-24-7 ]
  • [ 22753-28-2 ]
  • [ 201361-84-4 ]
  • 29
  • [ 2305-13-7 ]
  • [ 108-24-7 ]
  • [ 22753-28-2 ]
  • Acetic acid 3-(2-bromo-4-hydroxy-5-methoxy-phenyl)-propyl ester [ No CAS ]
  • 30
  • [ 2305-13-7 ]
  • [ 76-83-5 ]
  • 2-methoxy-4-(3-trityloxy-propyl)-phenol [ No CAS ]
  • 3-(3-methoxy-4-trityloxy-phenyl)-propan-1-ol [ No CAS ]
  • 31
  • [ 2305-13-7 ]
  • [ 18162-48-6 ]
  • 4-[3-(tert-Butyl-dimethyl-silanyloxy)-propyl]-2-methoxy-phenol [ No CAS ]
  • 34
  • 3-<4-acetoxy-3-methoxy-phenyl>-propionyl chloride [ No CAS ]
  • [ 2305-13-7 ]
  • 35
  • maple wood [ No CAS ]
  • [ 2305-13-7 ]
  • 36
  • [ 2305-13-7 ]
  • [ 7732-18-5 ]
  • oxygen [ No CAS ]
  • enzyme-substance from mushrooms [ No CAS ]
  • [ 110-15-6 ]
  • [ 4482-31-9 ]
  • [ 485-38-1 ]
  • 37
  • [ 64-17-5 ]
  • [ 67-66-3 ]
  • [ 2305-13-7 ]
  • aqueous KOH [ No CAS ]
  • [ 6245-54-1 ]
  • 38
  • [ 60-29-7 ]
  • [ 107682-24-6 ]
  • LiAlH4 [ No CAS ]
  • [ 2305-13-7 ]
  • [ 3063-86-3 ]
  • 39
  • forest plant material [ No CAS ]
  • [ 124-38-9 ]
  • [ 201230-82-2 ]
  • [ 2305-13-7 ]
  • [ 458-35-5 ]
  • 40
  • [ 2305-13-7 ]
  • 7-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one [ No CAS ]
  • 41
  • [ 2305-13-7 ]
  • [ 141-78-6 ]
  • [ 14574-06-2 ]
  • 43
  • [ 2305-13-7 ]
  • [ 854665-55-7 ]
  • 44
  • [ 2305-13-7 ]
  • [ 875213-64-2 ]
  • 45
  • [ 2305-13-7 ]
  • [ 875213-60-8 ]
  • 46
  • [ 2305-13-7 ]
  • [ 875213-61-9 ]
  • 47
  • [ 2305-13-7 ]
  • trans-3-O-demethyldihydrodehydrodiconiferyl alcohol [ No CAS ]
  • 48
  • [ 2305-13-7 ]
  • cis-3-O-demethyldihydrodehydrodiconiferyl alcohol [ No CAS ]
  • 49
  • [ 2305-13-7 ]
  • [ 875213-62-0 ]
  • 50
  • [ 2305-13-7 ]
  • [ 920518-59-8 ]
  • 51
  • [ 2305-13-7 ]
  • 2-[4-(2,2-dimethyl-propionyloxy)-3-methoxy-phenyl]-5-[3-(2,2-dimethyl-propionyloxy)-propyl]-7-methoxy-2,3-dihydro-benzofuran-3-carboxylic acid [ No CAS ]
  • 52
  • [ 2305-13-7 ]
  • [ 920518-80-5 ]
  • 53
  • [ 2305-13-7 ]
  • [ 875213-63-1 ]
  • 54
  • [ 2305-13-7 ]
  • 2-[3,4-bis-(2,2-dimethyl-propionyloxy)-phenyl]-5-[3-(2,2-dimethyl-propionyloxy)-propyl]-7-methoxy-2,3-dihydro-benzofuran-3-carboxylic acid [ No CAS ]
  • 55
  • [ 2305-13-7 ]
  • [ 125874-72-8 ]
  • 56
  • [ 2305-13-7 ]
  • rac-2,3-cis-dihydrodehydrodiconiferyl alcohol [ No CAS ]
  • 59
  • [ 2305-13-7 ]
  • [ 135040-83-4 ]
  • 60
  • [ 2305-13-7 ]
  • [ 135040-88-9 ]
  • 61
  • [ 2305-13-7 ]
  • [ 135040-87-8 ]
  • 62
  • [ 2305-13-7 ]
  • Acetic acid 3-acetoxy-1-(4-ethoxy-3-methoxy-phenyl)-propyl ester [ No CAS ]
  • 63
  • [ 1135-24-6 ]
  • [ 2305-13-7 ]
  • 64
  • [ 2305-13-7 ]
  • 2-hydroxy-5-(3-hydroxy-propyl)-3-methoxy-benzaldehyde-semicarbazone [ No CAS ]
  • 65
  • [ 2305-13-7 ]
  • 2-hydroxy-5-(3-hydroxy-propyl)-3-methoxy-benzaldehyde phenylhydrazone [ No CAS ]
  • 66
  • [ 2305-13-7 ]
  • bis-[2-hydroxy-5-(3-hydroxy-propyl)-3-methoxy-benzylidene]-hydrazine [ No CAS ]
  • 67
  • [ 2305-13-7 ]
  • 3-(4-hydroxy-3-methoxy-5-propenyl-phenyl)-propan-1-ol [ No CAS ]
  • 69
  • [ 2305-13-7 ]
  • 5-(3-acetoxy-propyl)-2-hydroxy-3-methoxy-benzaldehyde [ No CAS ]
  • 70
  • [ 2305-13-7 ]
  • 1-methoxy-2-(4-nitro-benzoyloxy)-5-[3-(4-nitro-benzoyloxy)-propyl]-3-propenyl-benzene [ No CAS ]
  • 72
  • [ 2305-13-7 ]
  • [ 555-16-8 ]
  • [ 960357-41-9 ]
  • 73
  • [ 5963-14-4 ]
  • [ 2305-13-7 ]
  • [ 951221-75-3 ]
YieldReaction ConditionsOperation in experiment
95.4% novozyme 435; at 50℃; for 16h;Enzymatic reaction; Neat (no solvent); 3-(3-Methoxy-4-hydroxyphenyl)propyl alcohol (833 mg, 4.57 mmol), 8-methylnonanoic acid (753 mg, 4.35 mmol) and Novozyme 435 (51 mg) were measured and placed in a flask (25 ml). The mixture was stirred with heating in an oil bath at 50° C. for 16 hr while reducing the pressure by an aspirator. The reaction mixture was allowed to cool to room temperature, n-hexane (25 ml) was added, and Novozyme 435 and the precipitated insoluble material were removed by filtration. N-hexane (50 ml) was added, and the mixture was washed with 5percent aqueous citric acid solution (25 ml.x.2), saturated brine (25 ml), 5percent aqueous sodium hydrogen carbonate solution (25 ml.x.2) and saturated brine (25 ml), and dried over anhydrous magnesium sulfate. Magnesium sulfate was filtered off, and the filtrate was concentrated under reduced pressure. The residue was developed by PTLC (n-hexane:ethyl acetate=3:1), and silica gel containing the object product was stirred with ethyl acetate (100 ml) for 30 min for extraction. The silica gel was filtered off, and the filtrate was concentrated under reduced pressure to give 3-(3-methoxy-4-hydroxyphenyl)propyl 8-methylnonanoate (1.40 g, yield 95.4percent) as a colorless oil.1H-NMR (CDCl3,delta): 0.86 (6H, d, J=6.60 Hz), 1.10-1.20 (2H, m), 1.20-1.38 (6H, m), 1.45-1.60 (1H, m), 1.58-1.65 (2H, m), 1.88-2.00 (2H, m), 2.30 (2H, t, J=7.44 Hz), 2.61 (2H, t, J=7.32 Hz), 3.88 (3H, s), 4.09 (2H, t, J=6.56 Hz), 5.49 (1H, s), 6.65-6.68 (2H, m), 6.83 (1H, d, J=5.2 Hz).
  • 74
  • poplar lignin [ No CAS ]
  • [ 2785-87-7 ]
  • [ 6766-82-1 ]
  • [ 2305-13-7 ]
  • 75
  • poplar lignin [ No CAS ]
  • [ 2785-87-7 ]
  • [ 6766-82-1 ]
  • [ 2305-13-7 ]
  • [ 20736-25-8 ]
  • 76
  • poplar lignin [ No CAS ]
  • [ 2785-87-7 ]
  • [ 2305-13-7 ]
  • 77
  • poplar lignin [ No CAS ]
  • [ 2305-13-7 ]
  • 78
  • [ 9005-53-2 ]
  • [ 91-10-1 ]
  • [ 2785-87-7 ]
  • [ 97-54-1 ]
  • [ 2478-38-8 ]
  • [ 7786-61-0 ]
  • [ 458-36-6 ]
  • [ 2305-13-7 ]
  • [ 2503-46-0 ]
  • [ 306-08-1 ]
  • [ 14059-92-8 ]
  • [ 2983-65-5 ]
  • [ 5650-43-1 ]
  • [ 498-02-2 ]
YieldReaction ConditionsOperation in experiment
With water;HUSY (Si/Al=15); at 250℃; under 5250.53 Torr; for 2h;Inert atmosphere;Product distribution / selectivity; In an autoclave (batch reactor) lignin (0.5 g), HUSY (Si/Al=15) (0.5 g) and mixture of water and organic solvent (30 g) were charged. After flushing the reactor with nitrogen gas for 3 times, nitrogen (7 bar) was charged. Reactor was heated up to 230° C. under the stirring (100 rpm). After attaining the desired temperature of 230° C. stirring was increased up to 500 rpm. Reaction was stopped after 30 minutes. Analysis of reaction mixture was done by GC, GC-MS. The lignin used in these examples were organosolv or dealkaline.Yield: >25percentMass balance: >90percent.The effect of reaction temperature and reaction time on depolymerization reaction is demonstrated by the results presented in Table 8 using SiO2-Al2O3 as catalyst*. TABLE 8 Exp. Time Lignin Product yield, Mass balance, No. (min.) conversion percentpercentNo. percent 1. 30 85 26 80 2. 60 85 41 86 3. 90 92 50 84 4. 120 95 70 85 Lignin, 0.5 g; HUSY (Si/Al = 15), 0.5 g; N2 Pressure, 7 bar (at)RT; Temperature, 250° C.No.Monomer and dimer products soluble in water/organic solvents.
  • 79
  • [ 67-56-1 ]
  • [ 9005-53-2 ]
  • [ 2785-87-7 ]
  • [ 4974-98-5 ]
  • [ 2305-13-7 ]
  • 81
  • [ 2305-13-7 ]
  • [ 919764-04-8 ]
  • 82
  • [ 2305-13-7 ]
  • 3-(3-allyl-4-(tert-butyldimethylsilyloxy)-5-methoxyphenyl)propyl pivalate [ No CAS ]
  • 83
  • [ 2305-13-7 ]
  • 3-(4-(tert-butyldimethylsilyloxy)-3-methoxy-5-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl)phenyl)propyl pivalate [ No CAS ]
  • 3-(4-(tert-butyldimethylsilyloxy)-3-methoxy-5-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)allyl)phenyl)propyl pivalate [ No CAS ]
  • 84
  • [ 1135-24-6 ]
  • [ 458-36-6 ]
  • [ 2305-13-7 ]
YieldReaction ConditionsOperation in experiment
22% With D-glucose; In aq. phosphate buffer; at 30℃; for 16h;pH 8.0;Enzymatic reaction; General procedure: Glucose (22.2 mM), E. coli BL21(DE3)/pETDuet-1-PPTase-CAR (wet cells, 10 g), and the substrate (20a, 5.0 mM) were mixed in the sodium phosphate buffer (100 mL, 100 mM, pH 8). The resulting mixture was incubated at 200 rpm in a rotary shaker at 30°C, and the reaction was monitored by GC. After 29 h, the pH of the reaction mixture was adjusted to 2?3 with 2 M HCl and the mixture was filtered through a Celite pad to remove the biomass. The resulting aqueous solution was extracted with ethyl acetate. The organic phase was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The residue was puriedby a silica gel column to give the product.
  • 86
  • [ 2305-13-7 ]
  • 2-(benzyloxy)-1-bromo-5-ethyl-3-methoxybenzene [ No CAS ]
  • 3-(4-(2-(benzyloxy)-5-ethyl-3-methoxyphenoxy)-3-methoxyphenyl)propan-1-ol [ No CAS ]
  • 87
  • [ 2305-13-7 ]
  • 4-ethyl-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)-6-methoxyphenol [ No CAS ]
  • 89
  • [ 3063-86-3 ]
  • [ 2785-87-7 ]
  • [ 2305-13-7 ]
  • 90
  • [ 3063-86-3 ]
  • [ 2305-13-7 ]
  • 91
  • [ 94824-16-5 ]
  • [ 2305-13-7 ]
  • 93
  • [ 1135-24-6 ]
  • [ 2305-13-7 ]
  • (E)-3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxy-3-methoxyphenyl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 48h; General procedure: Triphenylphosphine (TPP) (280 mg, 1.07 mmol) was added in portions to a freshly prepared solution of the designated alcohol (1.0 mmol) and the specified phenolic acid (1.0 mmol equivalent) in anhydrous THF (3.5 mL) at 0 °C. Diisopropylazodicarboxylate (DIAD) (208 mL, 1.0 mmol) was then added dropwise to the mixture. The reaction mixture was stirred at 0 °C for 30 min. The mixture was then warmed and stirring was continued for 48 h at rt [19]. Reactions were monitored till completion by TLC. The reaction mixture was then worked up by removal of the solvent under reduced pressure, saturated solution of NaHCO3 (10 mL) was added, and then the mixture was extracted with EtOAc (3 x 20 mL). The combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered, and the filtrate was evaporated under reduced pressure to dryness. The crude product was collected and purified by column chromatography(CC) on Sephadex LH-20 using isocratic CH2Cl2 followed by chromatography on Si gel 60 using n-hexane-EtOAc system, gradient elution, to afford 5-9 and 13-47 (Supplementary Information).
  • 94
  • [ 2305-13-7 ]
  • [ 530-59-6 ]
  • (E)-3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 48h; General procedure: Triphenylphosphine (TPP) (280 mg, 1.07 mmol) was added in portions to a freshly prepared solution of the designated alcohol (1.0 mmol) and the specified phenolic acid (1.0 mmol equivalent) in anhydrous THF (3.5 mL) at 0 °C. Diisopropylazodicarboxylate (DIAD) (208 mL, 1.0 mmol) was then added dropwise to the mixture. The reaction mixture was stirred at 0 °C for 30 min. The mixture was then warmed and stirring was continued for 48 h at rt [19]. Reactions were monitored till completion by TLC. The reaction mixture was then worked up by removal of the solvent under reduced pressure, saturated solution of NaHCO3 (10 mL) was added, and then the mixture was extracted with EtOAc (3 x 20 mL). The combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered, and the filtrate was evaporated under reduced pressure to dryness. The crude product was collected and purified by column chromatography(CC) on Sephadex LH-20 using isocratic CH2Cl2 followed by chromatography on Si gel 60 using n-hexane-EtOAc system, gradient elution, to afford 5-9 and 13-47 (Supplementary Information).
  • 95
  • [ 7382-59-4 ]
  • [ 2305-13-7 ]
  • [ 95316-34-0 ]
  • [ 90-05-1 ]
  • 96
  • [ 20649-42-7 ]
  • [ 2305-13-7 ]
  • [ 80638-48-8 ]
Recommend Products
Same Skeleton Products
Historical Records