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[ CAS No. 2309-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2309-07-1
Chemical Structure| 2309-07-1
Structure of 2309-07-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2309-07-1 ]

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Product Details of [ 2309-07-1 ]

CAS No. :2309-07-1 MDL No. :
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :HOC6H3(OCH3)CHCHCOOCH3 InChI Key :AUJXJFHANFIVKH-GQCTYLIASA-N
M.W : 208.21 Pubchem ID :5357283
Synonyms :
Methyl ferulate;Methyl 4'-hydroxy-3'-methoxycinnamate
Chemical Name :Methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

Calculated chemistry of [ 2309-07-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.95
TPSA : 55.76 ?2

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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.992 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.486 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.57 mg/ml ; 0.00753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 2309-07-1 ]

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 [ 2309-07-1 ]

* 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 [ 2309-07-1 ]

[ 2309-07-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2309-07-1 ]
  • [ 2305-13-7 ]
  • 2
  • [ 13220-33-2 ]
  • [ 2309-07-1 ]
  • (E)-methyl 3-(3-methoxy-4-((1-methylpyrrolidin-3-yl)oxy)phenyl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With N-ethyl-N,N-diisopropylamine; triphenylphosphine; In tetrahydrofuran; at 0℃; for 0.5h; To a solution of methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (2.00 g, 9.61 mmol, 1.0 equiv.), l-methylpyrrolidin-3-ol (1.17 g, 11.5 mmol, 1.2 equiv.) andtriphenylphosphine (3.02 g, 11.53 mmol, 1.20 equiv.) in tetrahydrofuran (10 mL) at 0°C was added diisopropylazodicarboxylate (2.33 g, 11.5 mmol, 1.2 equiv.) over 30 minutes. The reaction mixture was diluted with IN hydrochloric acid (50 mL) and extracted with ethyl acetate (3 x 50 mL), the aqueous layer was adjusted to pH = 8 with IN sodium hydroxide solution and extracted with ethyl acetate (3 x 50 mL). The combined organic layer was washed with brine (50 mL), dried over sodium sulfate and concentrated in vacuo to give the desired product as a yellow oil (2.50 g, 89percent) which was used without further purification; 1H NMR (CDC13, 400 MHz) delta7.62 (d, J = 16.0 Hz, 1H), 7.05 (d, = 8.0 Hz, 1H), 7.04 (s, 1H), 7.76 (d, = 8.0 Hz, 1H), 6.30 (d, = 16.0 Hz, 1H), 4.89 - 4.85 (m, 1H), 3.87 (s, 3H), 3.79 (s, 3H), 2.95 - 2.92 (m, 1H), 2.80 - 2.76 (m, 2H), 2.55 - 2.53 (m, 1H), 2.39 (s, 3H), 2.38 - 2.35 (m, 1H), 2.05 - 2.01 (m, 1H).
  • 3
  • [ 13220-33-2 ]
  • [ 2309-07-1 ]
  • (E)-3-(3-methoxy-4-((1-methylpyrrolidin-3-yl)oxy)phenyl)acrylic acid [ No CAS ]
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