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[ CAS No. 3572-64-3 ] {[proInfo.proName]}

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Chemical Structure| 3572-64-3
Chemical Structure| 3572-64-3
Structure of 3572-64-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3572-64-3 ]

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Product Details of [ 3572-64-3 ]

CAS No. :3572-64-3 MDL No. :MFCD18781916
Formula : C12H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PQEYTAGBXNEUQL-UHFFFAOYSA-N
M.W : 212.29 Pubchem ID :107126
Synonyms :
(±)-9,10-Dihydrojasmonic Acid
Chemical Name :2-(3-Oxo-2-pentylcyclopentyl)acetic acid

Calculated chemistry of [ 3572-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.85
TPSA : 54.37 ?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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.47 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (Ali) : -2.61
Solubility : 0.484 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.65 mg/ml ; 0.0083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 3572-64-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:3265
Hazard Statements:H315-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3572-64-3 ]

* 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.

  • Upstream synthesis route of [ 3572-64-3 ]
  • Downstream synthetic route of [ 3572-64-3 ]

[ 3572-64-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51806-23-6 ]
  • [ 24851-98-7 ]
  • [ 3572-64-3 ]
YieldReaction ConditionsOperation in experiment
90.7% at 180 - 215℃; for 4 - 16 h; A 1 L four-neck flask equipped with a stirrer, a supply unit, a thermometer and a rectifier was charged with 600 g of raw material containing 545 g (1.92 mol) of dimethyl 2-pentyl-3-oxo-cyclopentylmalonate produced in the same manner as in Production Example 1 and the raw material was heated to 180°C with stirring under normal pressure. Then, the supply of water to the bottom of the reactor was started. During the supply of water, the supply rate of water was adjusted to 6 g/h from the start of the supply to the 2nd hour, to 3 g/h from the 2nd hour to the 8th hour and to 1.2 g/h after the 8th hour with measuring the content of water in the reaction solution by a Karl Fischer's coulometric titration (instrument: Trace-water measuring device AQ-7, manufactured by HIRANUMA SANGYO Co. , Ltd.) such that the content of water was limited to 0.4percent by weight or less. Then, the reaction was completed for 16 hours from the start of the supply of water. The maximum water concentration in the reaction solution was 0.21percent by weight. During the reaction, the difference (X-Y) between the integrating molar number X (excluding distilled water content) of the water to be supplied and the molar number Y of the water reacted with dimethyl 2-pentyl-3-oxo-cyclopentylmalonate was 14.8percent at a maximum based on the molar number of the charged dimethyl 2-pentyl-3-oxo-cyclopentylmalonate. It was found that the reaction product contained 423 g (1.87 mol, yield: 97.3percent) of methyl 2-pentyl-3-oxo-cyclopentylacetate and 10.8 g (0.051 mol) of 2-pentyl-3-oxo-cyclopentylacetic acid.; Comparative Example 1 The same 1 L four-neck flask that was used in Example 1 was charged with 600 g of raw material containing 557 g (1.96 mol) of dimethyl 2-pentyl-3-oxo-cyclopentylmalonate produced in the same manner as in Production Example 1 and the raw material was heated to 180°C with stirring under normal pressure. Then, the supply of water to the bottom of the reactor was started. During the supply of water, the supply rate of water was adjusted to a constant rate (6 g/h) . Then, the reaction was completed for 9 hours from the start of the supply of water. During the supply of water, the content of water in the reaction solution was measured by a Karl Fischer's coulometric titration (instrument: Trace-water measuring device AQ-7, manufactured by HIRANUMA SANGYO Co. , Ltd.) and as a result, the maximum water concentration in the reaction solution was 0.44percent by weight. It was found that the reaction product contained 402 g (1.78 mol, yield: 90.7percent) of methyl 2-pentyl-3-oxo-cyclopentylacetate and 33.5 g (0.158 mol) of 2-pentyl-3-oxo-cyclopentylacetic acid.; Example 2 The same 1 L four-neck flask that was used in Example 1 was charged with 600 g of raw material containing 550 g (1.94 mol) of dimethyl 2-pentyl-3-oxo-cyclopentylmalonate produced in the same manner as in Production Example 1 and the raw material was heated to 215°C with stirring under normal pressure. Then, the supply of water to the bottom of the reactor was started. During the supply of water, the supply rate of water was adjusted to 18 g/h from the start of the supply to the 1st hour, to 12 g/h from the 1st hour to the 2nd hour, to 6 g/h from the 2nd hour to the 3rd hour and to 3 g/h after the 3rd hour with measuring the content of water in the reaction solution by a Karl Fischer' s coulometric titration (instrument: Trace-water measuring device AQ-7, manufactured by HIRANUMA SANGYO Co. , Ltd.) such that the content of water was limited to 0.4percent by weight or less. Then, the reaction was completed for 4 hours from the start of the supply of water. The maximum water concentration in the reaction solution was 0.14percent by weight. During the reaction, the difference (X-Y) between the integrating molar number X (excluding distilled water content) of the water to be supplied and the molar number Y of the water reacted with dimethyl 2-pentyl-3-oxo-cyclopentylmalonate was 10.3percent at a maximum based on the molar number of the supplied dimethyl 2-pentyl-3-oxo-cyclopentylmalonate. It was found that the reaction product contained 420 g (1.86 mol, yield: 96.0percent) of methyl 2-pentyl-3-oxo-cyclopentylacetate and 5.8 g (0.027 mol) of 2-pentyl-3-oxo-cyclopentylacetic acid.
Reference： [1] Patent: EP1498407, 2005, A1, . Location in patent: Page/Page column 6-7
  • 2
  • [ 186581-53-3 ]
  • [ 3572-64-3 ]
  • [ 24851-98-7 ]
Reference： [1] Tetrahedron Letters, 1980, vol. 21, p. 1475 - 1478
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