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[ CAS No. 6099-03-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6099-03-2
Chemical Structure| 6099-03-2
Structure of 6099-03-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6099-03-2 ]

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Product Details of [ 6099-03-2 ]

CAS No. :6099-03-2 MDL No. :MFCD00064238
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :CH3OC6H4CHCHCO2H InChI Key :FEGVSPGUHMGGBO-VOTSOKGWSA-N
M.W : 178.18 Pubchem ID :734154
Synonyms :
Chemical Name :2-Methoxycinnamic Acid

Calculated chemistry of [ 6099-03-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.6
TPSA : 46.53 ?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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.05 mg/ml ; 0.00591 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.699 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.84 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 6099-03-2 ]

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 [ 6099-03-2 ]

* 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 [ 6099-03-2 ]

[ 6099-03-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6099-03-2 ]
  • [ 10493-37-5 ]
  • 2
  • [ 3321-92-4 ]
  • [ 6099-03-2 ]
  • C18H14Cl2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; trichlorophosphate; at 20℃;Cooling with ice; General procedure: Phosphoryl chloride (POCl3; 20 mmol) was added slowly to a 100 mL SNRB flask containing a mixture of I (5.5 mmol) and the appropriate 2'-hydroxyacetophenone (5 mmol) in pyridine (30 mL). The flask was placed in an ice bath and the reaction mixture was left overnight, with constant stirring at room temperature. The reaction mixture was then poured into 100 mL cold, dilute HCl in a 250 mL EF, followed by extraction with ethyl acetate (EA). The organic layer was dried over anhydrous magnesium sulfate and concentrated in vacuo. The crude product obtained was further purified by open column chromatography.
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