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[ CAS No. 7699-00-5 ] {[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| 7699-00-5
Chemical Structure| 7699-00-5
Structure of 7699-00-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7699-00-5 ]

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Product Details of [ 7699-00-5 ]

CAS No. :7699-00-5 MDL No. :MFCD00077825
Formula : C5H10O3 Boiling Point : -
Linear Structure Formula :CH3CH(OH)COOC2H5 InChI Key :LZCLXQDLBQLTDK-SCSAIBSYSA-N
M.W : 118.13 Pubchem ID :637513
Synonyms :

Calculated chemistry of [ 7699-00-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.6
TPSA : 46.53 ?2

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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 35.7 mg/ml ; 0.302 mol/l
Class : Very soluble
Log S (Ali) : -0.77
Solubility : 20.2 mg/ml ; 0.171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.17
Solubility : 79.9 mg/ml ; 0.676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 7699-00-5 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P261-P240-P210-P233-P243-P241-P242-P271-P280-P370+P378-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P403+P233-P403+P235-P405 UN#:2924
Hazard Statements:H318-H335-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7699-00-5 ]

* 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 [ 7699-00-5 ]

[ 7699-00-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7699-00-5 ]
  • [ 1123-63-3 ]
  • (S)-Ethyl 2-(4-chloro-2,6-dimethylphenoxy)propanoate [ No CAS ]
  • 2
  • [ 617-35-6 ]
  • [ 434-45-7 ]
  • [ 687-47-8 ]
  • [ 7699-00-5 ]
  • [ 10531-50-7 ]
  • [ 340-06-7 ]
  • 3
  • [ 7699-00-5 ]
  • [ 349-58-6 ]
  • [ 1393135-33-5 ]
  • 4
  • [ 7699-00-5 ]
  • [ 36112-61-5 ]
  • (R)-[1-ethoxy-1-carbonylpropan-2-yl]-6-methoxy-1-naphthoic acid ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% The 250 ml of toluene and 50 g of 6- methoxy - 1-naphthoic acid were added in a 1L three-necked flask and cool to below 10 C with stirring. 32 ml of thionyl chloride and 1 ml of N,N- dimethylformamide was added dropwise. Heated to 40 C and stirred for 4 h. The reaction was concentrated to give 54g of a yellow oil. 100 ml of toluene, 54 g of the above yellow oil and 80 ml of triethylamine were added to a 2 L three-necked flask with stirring and cooled to 10 C. A 29.2 g (R) - (+) ethyl 2-hydroxypropionate dissolved in 150 ml of toluene was added dropwise and the mixture was stirred at room temperature for 2 hours. Slowly the 10% citric acid solution 200 ml was added, and let stand stratification. The toluene layer was washed with 50 ml of saturated aqueous sodium chloride solution. The toluene layer was dried over anhydrous sodium sulfate. Filter, filter cake washed with toluene. The filtrate was concentrated to 69 g of a yellow oil ( compound III ), (R)- [1-ethoxy-1-carbonylpropan-2-yl] -6- methoxy -1- naphthoic acid ester, yield 92%.
  • 5
  • [ 7699-00-5 ]
  • [ 36112-61-5 ]
  • (R)-[1-ethoxy-1-carbonylpropan-2-yl]-(S)-1,2,3,4-tetrahydro-6-methoxy-1-naphthoic acid ester [ No CAS ]
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