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[ CAS No. 18927-05-4 ] {[proInfo.proName]}

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Chemical Structure| 18927-05-4
Chemical Structure| 18927-05-4
Structure of 18927-05-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18927-05-4 ]

CAS No. :18927-05-4 MDL No. :MFCD00017205
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BSVIOYCZTJRBDB-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :519609
Synonyms :

Calculated chemistry of [ 18927-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.8
TPSA : 35.53 ?2

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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.17 mg/ml ; 0.00649 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.15 mg/ml ; 0.00636 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.178 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 18927-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18927-05-4 ]

* 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 [ 18927-05-4 ]

[ 18927-05-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 18927-05-4 ]
  • [ 74-88-4 ]
  • [ 32454-33-4 ]
YieldReaction ConditionsOperation in experiment
To methyl 2-(3-methoxyphenyl)acetate (Aldrich, 1 g, 5.55 mmol) in THF (10 ml) at 00C, NaHMDS (5.55 ml, 5.55 mmol) was added. After stirring at 00C for 10 min, reaction mixture was stirred at RT for 0.5h and then MeI (0.4 ml) was added. After 45 min, another 5.55 ml of NaHMDS was added at 00C. Again after stirring at RT for 0.5 h, 0.5 ml of MeI was added and the reaction mixture was stirred at RT for 2h. Then the reaction mixture was quenched with ammonium chloride and solvent removed. Then the reaction mixture was diluted with ethyl acetate, acidified with 2N HCl and washed with ether. Aqueous layer was <n="120"/>then basified and extracted with CHCl3. organic layer was dried and evaporated to yield methyl 2-(3-methoxyphenyl)-2-methylpropanoate.
Intermediate 79; 2-(3-Hydroxy-phenyl)-2-methyl-propionic acid methyl ester; Step A; To a flame-dried round bottom flask charged with NaH (3.33 g, 60% in mineral oil, 83.3 mmol) in dry THF (30 mL) is added (3-methoxy-phenyl)-acetic acid methyl ester (5.00 g, 27.8 mmol) dissolved in dry THF (15 mL) over 30 min. The reaction is stirred for an additional 3 h at rt, then it is cooled to 00C. Iodomethane (9.23 g, 65.0 mmol) is added over a period of 30 min and the reaction is stirred at rt for 3 days. The reaction is poured into a <n="53"/>mixture of 3 N HCl (50 mL) and ice (50 mL) and extracted with ethyl acetate. The organic phase is washed with 10% NaHStheta3, water and brine, dried over MgSO4, filtered and concentrated. Silica gel chromatography (0-10% ethyl acetate in hexanes) yielded 2-(3- methoxy-phenyl)-2-methyl-propionic acid methyl ester 78 as a colourless oil: 1H-NMR (400 MHz5 CDCl3) delta = 7.30 (t, J = 8.0 Hz, IH), 6.98-6.96 (m, IH), 6.94 (t, J= 2.2 Hz, IH), 6.85 (dd, J= 2.4 Hz, J= 8.0 Hz, IH), 3.86 (s, 3H), 3.71 (s, 3H), 1.63 (s, 6H); MS calcd. for C 12H16NaO3 (MH-Na+) 231.1 , found 231.1.
  • 2
  • [ 22246-27-1 ]
  • [ 124-41-4 ]
  • [ 18927-05-4 ]
  • [ 35598-05-1 ]
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