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[ CAS No. 2568-30-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 2568-30-1
Chemical Structure| 2568-30-1
Chemical Structure| 2568-30-1
Structure of 2568-30-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2568-30-1 ]

CAS No. :2568-30-1 MDL No. :MFCD00043402
Formula : C4H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IKZOMJGRWIOEDP-UHFFFAOYSA-N
M.W : 122.55 Pubchem ID :75727
Synonyms :

Calculated chemistry of [ 2568-30-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.19
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : -3.46
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.65
Solubility : 5420.0 mg/ml ; 44.3 mol/l
Class : Highly soluble
Log S (Ali) : 3.65
Solubility : 549000.0 mg/ml ; 4480.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.94
Solubility : 14.2 mg/ml ; 0.116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 2568-30-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501 UN#:1993
Hazard Statements:H225-H302+H312+H332-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2568-30-1 ]

* 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 [ 2568-30-1 ]
  • Downstream synthetic route of [ 2568-30-1 ]

[ 2568-30-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2568-30-1 ]
  • [ 5694-68-8 ]
Reference: [1] Monatshefte fuer Chemie, 1946, vol. 76, p. 65,76
  • 2
  • [ 2568-30-1 ]
  • [ 628-89-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 1807 - 1810
  • 3
  • [ 2568-30-1 ]
  • [ 107-21-1 ]
  • [ 628-89-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 1807 - 1810
  • 4
  • [ 2568-30-1 ]
  • [ 58-55-9 ]
  • [ 69975-86-6 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With tetrabutyl-ammonium chloride; sodium hydroxide In acetone for 0.333333 h; Industrial scale
Stage #2: for 6 h; Industrial scale
10 kg (55.6 mol) of theophylline, 6 L of acetone, 4.45 kg of sodium hydroxide (111.2 mol) and 0.56 kg of tetrabutylammonium chloride (2 mol)were added to the reaction tank, andafter stirring for 20 min, 8.18 kg of chloroacetaldehyde was added dropwise. Ethylene glycol (66.7 mol) was stirred and refluxed for 6 h, and TLC (acetone: dichloromethane = 3:1) was used to monitor the reaction of the starting material.After the completion of the reaction, the solvent was evaporated to dryness vacuo, andwashed twicewith saturatedbrine, and filtered, and the residue was recrystallized from anhydrous ethanol to give 13.3 kg (50.04 mol) of the product doxofylamine in a yieldof 90percent.
Reference: [1] Patent: CN108840872, 2018, A, . Location in patent: Paragraph 0007; 0017-0026
  • 5
  • [ 2568-30-1 ]
  • [ 504-29-0 ]
  • [ 75-05-8 ]
  • [ 101820-69-3 ]
YieldReaction ConditionsOperation in experiment
82.9%
Stage #1: With triethylamine In tetrahydrofuranReflux
This Comparative Example was prepared according to the method provided in CN102875602B Preparation of 2- (imidazo [1,2-a] pyridin-3-yl)Ethyl acetate. details as follows: will2-Chloromethyl- [l, 3] -dioxlopentan-2-yl(51.8 mmol) and 6.72 g of 2-aminopyridine were dissolved in tetrahydrofuran, stirred well, and 8.4 g of triethylamine was slowly added dropwise. The mixture was heated to reflux and the reaction mixture was checked by TLC (ethyl acetate: methanol = 70: 30) - chloromethyl- [1,3] -dioxlopentan-2-yl disappeared,50ml of water was added, and then the reaction solution was adjusted to pH 3.0 with 1N hydrochloric acid, the reaction was stirred at room temperature for 1 hour,Then warmed to reflux for 3 hours, then the reaction solution was concentrated under reduced pressure to dryness,The concentrate was dissolved in 500 ml of ethyl acetate,Then, the organic material was washed with 25 ml × 3 water, the organic matter was concentrated,The concentrate was refluxed with 25 ml of acetonitrile, filtered, and crystallized at 0 ° C to give 9.11 g of pale yellow needle crystal, namely ethyl 2- (imidazo [1,2-a] pyridin-3-yl) acetate, yield 82.9 percent, Purity 96.3percent.
Reference: [1] Patent: CN105175446, 2017, B, . Location in patent: Paragraph 0073; 0074; 0075
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