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[ CAS No. 133-08-4 ] {[proInfo.proName]}

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Chemical Structure| 133-08-4
Chemical Structure| 133-08-4
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Product Details of [ 133-08-4 ]

CAS No. :133-08-4 MDL No. :MFCD00009170
Formula : C11H20O4 Boiling Point : -
Linear Structure Formula :C4H9CH(CO2C2H5)2 InChI Key :RPNFNBGRHCUORR-UHFFFAOYSA-N
M.W : 216.27 Pubchem ID :67244
Synonyms :
Chemical Name :Diethyl 2-butylmalonate

Calculated chemistry of [ 133-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.56
TPSA : 52.6 Ų

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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.858 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.049 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.684 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.29

Safety of [ 133-08-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 133-08-4 ]

* 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 [ 133-08-4 ]
  • Downstream synthetic route of [ 133-08-4 ]

[ 133-08-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 133-08-4 ]
  • [ 122-66-7 ]
  • [ 50-33-9 ]
Reference: [1] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 2355,2358; engl. Ausg. S. 2393, 2395
[2] Patent: US2562830, 1949, ,
[3] DRP/DRBP Org.Chem.,
  • 2
  • [ 133-08-4 ]
  • [ 22293-38-5 ]
  • [ 50-33-9 ]
Reference: [1] Patent: US2562830, 1949, ,
[2] DRP/DRBP Org.Chem.,
  • 3
  • [ 109-65-9 ]
  • [ 133-08-4 ]
  • [ 596-75-8 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1988, vol. 77, # 11, p. 926 - 932
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1992, # 4, p. 461 - 468
[3] Annales de Chimie (Cachan, France), 1931, vol. <10> 15, p. 425,505, 506
  • 4
  • [ 542-69-8 ]
  • [ 105-53-3 ]
  • [ 596-75-8 ]
  • [ 133-08-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2159 - 2162
  • 5
  • [ 1912-32-9 ]
  • [ 105-53-3 ]
  • [ 596-75-8 ]
  • [ 133-08-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2159 - 2162
  • 6
  • [ 109-65-9 ]
  • [ 105-53-3 ]
  • [ 596-75-8 ]
  • [ 133-08-4 ]
Reference: [1] Petroleum Chemistry, 2008, vol. 48, # 2, p. 123 - 128
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2159 - 2162
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