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CAS No. : | 27129-87-9 | MDL No. : | MFCD00004648 |
Formula : | C9H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IQWWTJDRVBWBEL-UHFFFAOYSA-N |
M.W : | 136.19 | Pubchem ID : | 33706 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.5 |
TPSA : | 20.23 Ų |
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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 1.64 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.18 |
Solubility : | 0.905 mg/ml ; 0.00665 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.81 |
Solubility : | 2.1 mg/ml ; 0.0154 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.146 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With methanesulfonyl chloride; triethylamine; In dichloromethane; at 0 - 20℃; for 18h; | Triethylamine (7.2 mL, 51.7 mmol) and methanesulfonyl chloride (2.86 mL, 36.8 mmol) were added to a solution of <strong>[27129-87-9](3,5-dimethylphenyl)methanol</strong> (2.0 g, 14.7 mmol) in CH2CI2 (25 mL) at 0 ºC and the mixture was allowed to warm to room temperature. After 18 h at room temperature, the reaction was treated with saturated aqueous NaHC03 (100 mL) and extracted with CH2CI2 (3x100 mL). The combined organic phase was washed with brine (100 mL), dried (MgStheta4), filtered and concentrated in vacuo. Purification of the crude residue by chromatography on 40 g silica gel (hexanes ? EtOAc, gradient) afforded 1.5 g (66%) of 1-(chloromethyl)-3,5-dimethylbenzene. |
With thionyl chloride; In neat (no solvent); at 100℃; for 0.166667h;Sealed tube; | 1-(chloromethyl)-3,5-dimethylbenzene was prepared from <strong>[27129-87-9](3,5-dimethylphenyl)methanol</strong> and thionyl chloride: thionyl chloride (300 muL, 4.13 mmol, 11.8 M) and <strong>[27129-87-9](3,5-dimethylphenyl)methanol</strong> (50 muL, 0.39 mmol, 1.1 M) were added to a NMR tube, capped. Teflon wrapping around the cap of nmr tube was used to prevent reaction mixture from leaking out. The NMR tube was heated at reflux under air (100 C) for 10 min. After cooling to 23 C, the nmr cap was replaced by a septum and volatiles were removed under vacuum via a needle through the septum. A solution (300 muL) of (1,4-bis(trifluoromethyl)benzene in C6D6 was added to the product mixture for 1H{13C} NMR analysis. All <strong>[27129-87-9](3,5-dimethylphenyl)methanol</strong> was converted at the end of reaction. 1H{13C} NMR chemical shifts of 1-(chloromethyl)-3,5-dimethylbenzene: 6.75 ppm (2H, arene CH, s), 6.68 ppm (1H, arene CH, s), 4.15 ppm (2H, CH2Cl, s), 2.04 ppm (6H, benzylic CH3, s). 13C{1H} NMR chemical shifts of 1-(chloromethyl)-3,5-dimethylbenzene: 138.3 (s), 138.8 ppm (s),130.7 ppm (s), 127.4 ppm (s), 46.97 ppm, 21.65 ppm (s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With 2,2'-azobis(isobutyronitrile); triphenylphosphine; In tetrahydrofuran; | Compound Ba (2.5 g, 95%) was obtained as colorless crystals using Compound A (1.8 g) obtained in Reference Example 1, <strong>[27129-87-9]3,5-dimethylbenzyl alcohol</strong> (1.7 mL), triphenylphosphine (3.0 g), diethyl azodicarboxylate (1.8 mL) and tetrahydrofuran (7.5 mL) as described in Example 14. [0458] 1H NMR (270 MHz, CDCl3) delta6.96 (1H, brs), 6.86 (2H, brs), 4.68 (2H, s), 4.17 (2H, q), 3.89 (2H, t), 3.65 (2H, dd), 3.42 (2H, dd), 2.79 (2H, t), 2.31 (6H, s), 1.28 (3H, t). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tributylphosphine; diamide; In tetrahydrofuran; at 0 - 20℃; for 13h; | Example 174 Synthesis of methyl 3-[4-(3,5-dimethylphenylmethyloxy)-3-(1H-indol-5-yl)-phenyl]Propionate (Compound No. 174) (Preparation Method 5, Step e-2) A solution of Intermediate 55 (80 mg) and TMAD (69 mg, TCI) in anhydrous THF (1.5 ml) was added with <strong>[27129-87-9]3,5-dimethylbenzyl alcohol</strong> (59 mul, Ald), added dropwise with nBu3P (110 mul, KANTO) under ice cooling, gradually warmed to room temperature and stirred for 13 hours.The reaction mixture was filtered, and the solvent of the filtrate was evaporated under reduced pressure.The residue was purified by column chromatography (Quad, hexane:ethyl acetate=7:1) to obtain the title compound (Compound No. 174, 123 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen bromide; In acetic acid; | In order to determine the effect of the presence and position of aromatic substituents (instead of N-alkyl and or 0-alkyl) on biological activity, purpurinimides 8 and 11 containing N-3, 5-dimethylbenzyl- or 3- [1'- (3,5- dimethyl benzyloxy) ethyl] substituents with similar log P value (11.83) were synthesized, as shown in Scheme 1. This approach was then extended for the preparation of the related N-and O-trifluoromethyl substituted analogs 9 and 12, respectively. In brief, methylpheophorbide-a 1 was extracted from Spirulina pacific and converted into purpurin-18 methyl ester 2 by following well established methodology (Smith, K. M.; Goff, D. A. and Simpson, D. , J. Am. Chem. Soc. 107 : 4941 (1985); Smith, K. M., Porphyrins and Metallo- porphyrins (Smith, K. M. , Ed.), Elsevier Sci. Pub, Amsterdam, 1975). Reaction of 2 with 3, 5-dimethyl-benzyl amine at room temperature produced the intermediate amide as a mixture of two isomers, which under base-catalyzed intramolecular cyclization produced purpurinimide 6 in 70% overall yield. Further reaction of 6 with HBr/HOAc and then with 1-butanol gave the corresponding n-butyl ether derivative 8 in 70% yield. By following similar reaction conditions, other related non-fluorinated and fluorinated photosensitizers 9,11 and 12 were also prepared, as shown in Scheme 1; The structures of these compounds were confirmed by NMR and mass spectrometry analyses (Zheng, G.; Potter, W. R.; Camacho, S. H. , Missert, J. R. , Wang, G., Bellnier, D. A. , Henderson, B. W. , Rodgers, M. A. J. , Dougherty, T. J., and Pandey, R. K., J. Med. Chem. 44: 1540-1559 (2001). The presence of trifluoromethyl substituents in purpurinimides 9 and 12 was confirmed by 19F NMR spectroscopy (the resonances for the symmetrical trifluoromethyl groups in 9 and 12 were observed at 8 13.145 and 12.598 ppm, respectively). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 20℃; | 4- (3, 5-Dimethyl-benzvlsulfanyl)-nitrobenzene To a solution of 4-nitrothiophenol (0. 400 g, 2.57 mmol), 3, 5-dimethylbenzyl alcohol (0.38 ml, 2.57 mmol) and triphenylphosphine (0.743 g, 2.84 mmol) in 10 ml anhydrous tetrahydrofuran was added diethyl azodicarboxylate (0.446 ml, 2.84 m rnol). The reaction mixture was stirred overnight at room temperature under nitrogen. It was then diluted with 90 ml ethyl acetate and the resulting solution was washed sequentially with 70 ml saturated aqueous sodium bicarbonate solution, 70 mi water and 70 ml brine, dried (anhydrous sodium sulfate) and concentrated under reduced pressure. The solid residue was triturated with 95: 5 hexane/ethyl acetate (20 ml) and filtered. The filtrate was concentrated under reduced pressure and the residue was purified by column chromatography (silica gel, 15 g), eluting with 95: 5 hexane/ethyl acetate to yield title compound as a yellow solid (0.35 g, 50% yields NMR (400 MHz, CD3CI) : 2. 30 (s, 6H), 4.18 (s, 2H), 6.92 (s, 1H), 7.0 (s, 2H), 7.33 (d, 2H), 8.10 (d, 2H). |
Tags: 27129-87-9 synthesis path| 27129-87-9 SDS| 27129-87-9 COA| 27129-87-9 purity| 27129-87-9 application| 27129-87-9 NMR| 27129-87-9 COA| 27129-87-9 structure
[ 484-66-2 ]
(2,3,4,5,6-Pentamethylphenyl)methanol
Similarity: 0.89
[ 484-66-2 ]
(2,3,4,5,6-Pentamethylphenyl)methanol
Similarity: 0.89
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