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[ CAS No. 37704-45-3 ] {[proInfo.proName]}

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Chemical Structure| 37704-45-3
Chemical Structure| 37704-45-3
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Product Details of [ 37704-45-3 ]

CAS No. :37704-45-3 MDL No. :MFCD06655779
Formula : C10H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FFBGMQGVKHQEEK-UHFFFAOYSA-N
M.W : 209.20 Pubchem ID :54694252
Synonyms :

Calculated chemistry of [ 37704-45-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.93
TPSA : 68.53 Ų

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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 6.97 mg/ml ; 0.0333 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 11.0 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 7.51 mg/ml ; 0.0359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 37704-45-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 37704-45-3 ]

* 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 [ 37704-45-3 ]

[ 37704-45-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 5264-35-7 ]
  • [ 1830-54-2 ]
  • [ 37704-45-3 ]
YieldReaction ConditionsOperation in experiment
75% With triethylamine for 72h; 1 Methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1a) Methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1a) Triethylamine (0.5 mL, 3.6 mmol) was added to a mixture of dimethyl 1,3-acetonedicarboxylate (16.3 mL, 111 mmol) and 5-methoxy-3,4-dihydro-2H-pyrrole (10 g, 101 mmol), and the reaction stirred for 72 h. The white solid was collected by filtration, rinsed with ether, and dried under vacuum to give 15.8 g (75%) of compound 1a. 1H NMR (400 MHz, DMSO-d6): δ 11.11 (s, 1H), 5.54 (s, 1H), 3.94 (t, 2H, J=7.6 Hz), 3.80 (s, 3H), 3.36 (t, 2H, J=7.6 Hz), 2.02-2.11 (m, 2H). MS (ES) [m+H] calc'd for C10H11NO4, 210; found 210.
70% With triethylamine
  • 2
  • [ 15781-73-4 ]
  • [ 37704-45-3 ]
  • [ 116993-47-6 ]
YieldReaction ConditionsOperation in experiment
90% at 230 - 240℃; for 0.5h;
YieldReaction ConditionsOperation in experiment
Iminoether III, CH3O2C-CH2-CO-CH2-CO2CH3;
  • 5
  • [ 37704-45-3 ]
  • [ 58156-35-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 100 percent / 4N NaOH / Heating 2: 96 percent / 2,4,6-trichlorophenol / 240 - 245 °C
  • 6
  • [ 37704-45-3 ]
  • [ 116993-49-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 100 percent / 4N NaOH / Heating 2: 96 percent / 2,4,6-trichlorophenol / 240 - 245 °C 3: 72 percent / 0.5 h / 230 - 240 °C
  • 7
  • [ 37704-45-3 ]
  • [ 116993-48-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 100 percent / 4N NaOH / Heating 2: 96 percent / 2,4,6-trichlorophenol / 240 - 245 °C 3: 65 percent / 0.5 h / 230 - 240 °C
  • 8
  • [ 37704-45-3 ]
  • [ 116993-50-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 90 percent / 0.5 h / 230 - 240 °C 2: 73 percent / 4N NaOH / 3 h / Heating
  • 9
  • [ 37704-45-3 ]
  • [ 1150098-21-7 ]
YieldReaction ConditionsOperation in experiment
72% With <i>N</i>,<i>N</i>-dimethyl-aniline; trichlorophosphate for 16h; 1 Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1b) Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate (1b) Compound 1a (8.0 g, 38.3 mmol) was stirred in phosphorous oxychloride (20 mL, 218 mmol) at RT. Dimethylaniline (1 mL, 7.9 mmol) was added, and the reaction stirred for 16 h. The solution was concentrated in vacuo, quenched with ice, and made basic with sat. NaHCO3 solution. The aqueous solution was concentrated in vacuo. The residue was taken up in a 20% MeOH/CH2Cl2 and insoluble inorganic salts were removed by filtration. Organics were concentrated and purified by silica gel chromatography (75% EtOAc/CH2Cl2) to give 6.02 g (69%) of compound 1b as a white solid. 1H NMR (400 MHz, DMSO-d6): δ 6.46 (s, 1H), 3.99 (t, 2H, J=7.6 Hz), 3.78 (s, 3H), 3.30 (t, 2H, J=7.6 Hz), 2.04-2.14 (m, 2H). MS (ES) [m&RightArrowLeftArrow;H] calc'd for C10H10ClNO3, 228, 230; found 228, 230.
  • 10
  • [ 37704-45-3 ]
  • (±)-11-oxo-4a,7,8,9,11,11b-hexahydro-1H-pyrano[3',4':4,5]furo[3,2-f]indolizine-6-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: lithium hydroxide / water; methanol; tetrahydrofuran / 20 °C / Inert atmosphere 2.1: tris(tris[3,5-bis(trifluoromethyl)phenyl]phosphine)palladium / tetrahydrofuran / 0.17 h / Inert atmosphere; Sealed tube 2.2: 1 h / 110 °C / Inert atmosphere; Sealed tube; Microwave irradiation
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