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[ CAS No. 7699-00-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 Citations

Product Details of [ 7699-00-5 ]

CAS No. :7699-00-5 MDL No. :MFCD00077825
Formula : C5H10O3 Boiling Point : No data available
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   1~3

  • 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 ]
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