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[ CAS No. 621-62-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 621-62-5
Chemical Structure| 621-62-5
Structure of 621-62-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 621-62-5 ]

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Product Citations

Product Details of [ 621-62-5 ]

CAS No. :621-62-5 MDL No. :MFCD00000949
Formula : C6H13ClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OVXJWSYBABKZMD-UHFFFAOYSA-N
M.W : 152.62 Pubchem ID :12128
Synonyms :

Calculated chemistry of [ 621-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.92
TPSA : 18.46 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.8 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.9 mg/ml ; 0.0387 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.54 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 621-62-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P305+P351+P338 UN#:1993
Hazard Statements:H225-H302 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 621-62-5 ]

* 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 [ 621-62-5 ]

[ 621-62-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 110-89-4 ]
  • [ 621-62-5 ]
  • [ 3616-58-8 ]
  • 2
  • [ 124-40-3 ]
  • [ 621-62-5 ]
  • [ 3616-56-6 ]
  • 3
  • [ 621-62-5 ]
  • [ 3616-59-9 ]
  • 5
  • [ 5556-22-9 ]
  • [ 621-62-5 ]
  • [ 96518-91-1 ]
  • 6
  • [ 495-78-3 ]
  • [ 621-62-5 ]
  • 3-(5-{1-[3-(2-Carboxy-ethyl)-4-hydroxy-phenyl]-2-chloro-ethyl}-2-hydroxy-phenyl)-propionic acid [ No CAS ]
  • 7
  • [ 105-56-6 ]
  • [ 621-62-5 ]
  • [ 52133-67-2 ]
  • 8
  • [ 50551-10-5 ]
  • [ 621-62-5 ]
  • [ 108290-86-4 ]
YieldReaction ConditionsOperation in experiment
91% 152 g of 1 mol of 2-chloroacetaldehyde diethyl acetal (i.e., a compound of formula III) was added to 500 ml of toluene.Obtaining an organic mixed solution of 2-chloroacetaldehyde diethyl acetal, temperature control 10 C,Then add 100 ml to the organic mixed solution of 2-chloroacetaldehyde diethyl acetal.Concentrated hydrochloric acid (1.2 moL) with a substance concentration of 12 mol/L,Stir for 20 minutes after the addition is complete.Dissolve to obtain an organic phase,To the organic phase, 260 g of 2 mol of ethyl 3-amino-3-iminopropionate (ie, the compound of formula II) was added in three portions, and the mixture was heated to 80 C for 3 h, filtered, and the filtrate was concentrated to give 140 g of 2-amino- 3-carboxypyrroleethyl ester (i.e., a compound of formula IV) in a yield of 91%.
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