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[ CAS No. 10472-24-9 ] {[proInfo.proName]}

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Chemical Structure| 10472-24-9
Chemical Structure| 10472-24-9
Structure of 10472-24-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10472-24-9 ]

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Product Details of [ 10472-24-9 ]

CAS No. :10472-24-9 MDL No. :MFCD00001411
Formula : C7H10O3 Boiling Point : -
Linear Structure Formula :CH(CO2CH3)COCH2CH2CH2 InChI Key :PZBBESSUKAHBHD-UHFFFAOYSA-N
M.W : 142.15 Pubchem ID :66328
Synonyms :

Calculated chemistry of [ 10472-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.13
TPSA : 43.37 ?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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 17.2 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 14.2 mg/ml ; 0.0996 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 15.0 mg/ml ; 0.105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 10472-24-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10472-24-9 ]

* 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 [ 10472-24-9 ]

[ 10472-24-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 13304-62-6 ]
  • [ 10472-24-9 ]
  • 4-(1-benzyl-2,6-dioxo-piperidin-3-yl)-butyric acid methyl ester [ No CAS ]
  • 2
  • [ 10472-24-9 ]
  • [ 356058-42-9 ]
  • 3
  • [ 1322091-22-4 ]
  • [ 10472-24-9 ]
  • methyl 1-(6-fluoro-3-p-tolyl-1H-isochromen-1-yl)-2-oxocyclopentanecarboxylate [ No CAS ]
  • C23H21FO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With diphenyl hydrogen phosphate; silver carbonate; In hexane; at 40℃; for 16.0h; General procedure: A dry single-necked flask was charged with 2-alkynylaldehyde 1 (0.4 mmol, 1 equiv), ketone 2 (0.8 mmol, 2 equiv), and diphenylphosphate (10 mg, 0.04 mmol, 10 mol %) in hexane (2.4 mL), and silver carbonate (2.75 mg 0.01 mmol, 2.5 mol%) was added. The mixture was heated to 40 C and stirred until the 2-alkynylaldehyde was completely consumed (progress of the reaction was monitored by TLC). The hexane was evaporated and the mixture was diluted in EtOAc (50 mL) and washed three times with water. The organic layer was dried over anhydrous Na2SO4 and filtered. After evaporating the EtOAc, the crude product was dissolved in dichloromethane and purified by column chromatography (silica gel; pentane/EtOAc, 96:4) to give pure 1H-isochromenes 3 as yellow oils or as colorless solids. In the case of phenylacetone and 2-phenylcyclohexanone as ketone nucleophiles, the crude product was directly purified by flash chromatography on silica gel.
  • 4
  • [ 10472-24-9 ]
  • [ 96558-73-5 ]
  • methyl 1-((2-bromo-3-chlorophenyl)diazenyl)-2-oxocyclopentane-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% 2-Bromo-3-chloroaniline (600 g, 2.91 mol) and concentrated aqueous HCI (1500 mL, 49.4 mol) in water (1500 mL) were placed into a 4-necked RBF. The mixture was stirred overnight to give a solution. A solution of NaN02 (212 g, 3.07 mol) in water (720 mL) was added dropwise with stirring at 0-5 C. After 1.5 h, a solution of KOAc (4020 g, 40.9 mol) in water (6000 mL) and methyl 2-oxocyclopentane-1 -carboxylate (420 g, 2.95 mol) was added dropwise with stirring at 0-5 C. The resulting solution was stirred at 0-5 C for 0.5 h then for 2 h at RT. The solution was then extracted with 2 x10 L of DCM. The combined organic phases were washed with 1 x 5 L of brine. The solution was dried over anhydrous Na2S04 and concentrated to yield methyl 1-((2-bromo-3-chlorophenyl)diazenyl)-2-oxocyclopentane-1 -carboxylate (1070 g, 100%, 97 wt%).
100% 2-Bromo-3-chloroaniline (600 g, 2.91 mol) and concentrated aqueous HCI (1500 mL, 49.4 mol) in water (1500 mL) were placed into a 4-necked RBF. The mixture was stirred overnight to give a solution. A solution of NaN02 (212 g, 3.07 mol) in water (720 mL) was added dropwise with stirring at 0-5 C. After 1 .5 h, a solution of KOAc (4020 g, 40.9 mol) in water (6000 mL) and methyl 2-oxocyclopentane-1 -carboxylate (420 g, 2.95 mol) was added dropwise with stirring at 0-5 C. The resulting solution was stirred at 0-5 C for 0.5 h then for 2 h at RT. The solution was then extracted with 2 x10 L of DCM. The combined organic phases were washed with 1 x 5 L of brine. The solution was dried over anhydrous ^SC and concentrated to yield methyl 1 -((2-bromo-3-chlorophenyl)diazenyl)-2-oxocyclopentane-1 -carboxylate (1070 g, 100%, 97 wt%).
  • 5
  • [ 14381-51-2 ]
  • [ 10472-24-9 ]
  • C13H13BrO5 [ No CAS ]
  • C13H13BrO5 [ No CAS ]
  • 6
  • [ 67-56-1 ]
  • [ 10472-24-9 ]
  • [ 96558-73-5 ]
  • (E/Z)-dimethyl 2-(2-(2-bromo-3-chlorophenyl)hydrazono)hexanedioate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% A mixture of <strong>[96558-73-5]2-bromo-3-chloroaniline</strong> (2.00 kg, 9.69 mol), hydrochloric acid (36 wt%, 4.85 L, 58.1 mol) and water (5 L) was stirred for 1 h. The resulting solution was cooled to 0 C, then a solution of NaNC>2 (702 g, 10.2 mol) in water (2.4 L) was gradually added over 1 h at 0-5C. After stirring for 1 h, methyl 2-oxocyclopentane-1 -carboxylate (1.38 kg, 9.69 mol) was gradually added at 0-5C. Then a solution of KOAc (13.3 kg, 136 mol) in water (20 L) was added gradually. The resulting solution was allowed to react for an additional 45 min at 0-5 C. The solution was then extracted three times with DCM (12 L per extraction). The combined organic extracts were washed with brine (10 L) and then charged to another reactor containing a solution of cone, sulfuric acid (4.75 kg, 48.5 mol) in MeOH (3.1 kg). The resulting solution was allowed to react for 3 h at 10-20 C. The solution was concentrated to about 8 L and then two cycles of adding MeOH (18 L per cycle) and distilling off solvent (18 L per cycle) under reduced pressure were completed. The resulting slurry was cooled to 0-10 C, stirred for 1 h and then filtered. The solid was washed with MeOH (2 x 2 L) and then dried in an oven under reduced pressure to give (E/Z)-dimethyl 2-(2-(2-bromo-3-chlorophenyl)hydrazono)hexanedioate, (0229) (Intermediate 1 , 3.3 kg, 94 wt%, 82%); m/z (ES+), [M+H]+ = 391. NMR (500 MHz, (0230) CHLOROFORM-d, 27C) delta 1.98 (m, 2H), 2.41 (t, 2H), 2.59 (t, 2H), 3.66 (s, 3H), 3.87 (s, 3H), 7.05 (dd, 1 H), 7.17 - 7.23 (m, 1 H), 7.49 (dd, 1 H), 12.48 (bs, 1 H).
  • 7
  • [ 27757-86-4 ]
  • [ 10472-24-9 ]
  • methyl 2-((thiophen-3-ylmethyl)amino)cyclopent-1-enecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With silica gel; In neat (no solvent); at 20℃; General procedure: To a mixture of 1 (621 muL, 0.711 g, 5 mmol) and SiO2 (7.11 g, 10 g per 1 g of 1), was added corresponding amines 2a-z (1.0 equiv) dropwise while stirring at rt. The resulting solid mixture was typically stirred for 1 h to overnight at rt. Upon complete consumption of starting material based on LCMS analysis, the solid mixture was purified by silica gel column chromatography to give the desired products 3a-z upon drying under vacuum (Table 1).
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