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[ CAS No. 2237-36-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2237-36-7
Chemical Structure| 2237-36-7
Structure of 2237-36-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2237-36-7 ]

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Product Details of [ 2237-36-7 ]

CAS No. :2237-36-7 MDL No. :MFCD00002450
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :CH3OC6H3(OH)COOH InChI Key :MRIXVKKOHPQOFK-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :75231
Synonyms :

Calculated chemistry of [ 2237-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.92
TPSA : 66.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.742 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.173 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.1 mg/ml ; 0.0482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 2237-36-7 ]

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 [ 2237-36-7 ]

* 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 [ 2237-36-7 ]

[ 2237-36-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2237-36-7 ]
  • [ 112734-22-2 ]
  • [ 541-41-3 ]
  • [ 314297-97-7 ]
YieldReaction ConditionsOperation in experiment
36% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; Step 1: 3-(4-Bromo-2-fluoro-benzyl)-7-methoxy Benzo[e][1,3]oxazine-2,4-dione: A solution of 2-hydroxy-4-methoxybenzoic acid (2.04 g, 12.2 mmol) in tetrahydrofuran (20 mL, 0.6 M) was cooled to 0° C. After being treated with diisopropylethylamine (4.4 mL, 25.3 mmol) and ethyl chloroformate (2.4 mL, 25.1 mmol), the mixture was stirred at room temperature for 1 h and subsequently treater with a solution of <strong>[112734-22-2]2-fluoro-4-bromobenzylamine</strong> (2.92 g, 12.1 mmol) and diisopropylethylamine (4.4 mL, 25.3 mmol) in tetrahydrofuran (15 mL). After stirring at room temperature for 22 h, the reaction mixture was diluted ethyl acetate and successively washed with 2 N HCl, saturated aq NaHCO3 and saturated aq NaCl. The organic layer was dried over Na2SO4, filtered and concentrated. The crude solid was purified by recrystallization with heptane and ethyl acetate to give 3-(4-bromo-2-fluoro-benzyl)-7-methoxy benzo[e][1,3]oxazine-2,4-dione (1.68 g, 36percent): 1H NMR (DMSO-d6, 300 MHz) delta 7.87 (d, J=8.4 Hz, 1H), 7.53 (dd, J1=10.5 Hz, J2=1.1 Hz, 1H), 7.33-7.34 (m, 2H), 7.03-6.99 (m, 2H), 5.02 (s, 2H), 3.87 (s, 3H).
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