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[ CAS No. 855949-35-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 855949-35-8
Chemical Structure| 855949-35-8
Chemical Structure| 855949-35-8
Structure of 855949-35-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 855949-35-8 ]

CAS No. :855949-35-8 MDL No. :MFCD11226201
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HOAVCIXZWWYJKJ-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :14816581
Synonyms :

Calculated chemistry of [ 855949-35-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.99
TPSA : 35.53 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.425 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.262 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0779 mg/ml ; 0.000401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 855949-35-8 ]

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 [ 855949-35-8 ]

* 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 [ 855949-35-8 ]
  • Downstream synthetic route of [ 855949-35-8 ]

[ 855949-35-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 855949-35-8 ]
  • [ 73502-04-2 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
  • 2
  • [ 34265-55-9 ]
  • [ 74-88-4 ]
  • [ 855949-35-8 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 20℃; for 3.16667 h;
Stage #2: at 20℃;
Step D: Synthesis of ethyl 5-methoxy-2-methylbenzoate as an intermediate; [0097] A mixture of sodium hydride (60percent in mineral oil, 1.50 g, 37.4 mmol) in N,N- dimethylformamide (50 mL) was stirred for 10 min under a nitrogen atmosphere prior to dropwise addition of ethyl 5-hydroxy-2-methylbenzoate (5.18 g, 28.7 mmol) as a solution in λ/,λf-dimethylformamide (100 mL). After this time, the mixture was allowed to stir for 3 h at room temperature before iodomethane (2.69 mL, 43.1 mmol) was added and the mixture stirred overnight at room temperature. After this time, the mixture was poured into water (200 mL) and extracted with ethyl acetate (200 mL). The organics were then washed with 5percent aqueous lithium chloride (200 mL), water (200 mL) and brine (100 mL), dried over magnesium sulfate and concentrated under reduced pressure. Purification by flash chromatography (silica, 1 :19 ethyl acetate/hexanes) afforded ethyl 5-methoxy-2- methylbenzoate (4.18 g, 75percent) as a clear oil: 1H NMR (300 MHz, CDCl3) δ 7.44 (d, J= 2.7 Hz, IH), 7.14 (d, J= 8.4 Hz, IH), 6.95 (dd, J= 2.7, 3.0, 8.4, 8.7 Hz, IH), 4.35 (q, J= 6.9, 7.2 Hz, 2H), 3.82 (s, 3H), 2.51 (s, 3H), 1.39 (t, J= 7.2 Hz, 3H).
Reference: [1] Patent: WO2009/42907, 2009, A1, . Location in patent: Page/Page column 35
  • 3
  • [ 64-17-5 ]
  • [ 3168-59-0 ]
  • [ 855949-35-8 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202
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