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[ CAS No. 334-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 334-48-5
Chemical Structure| 334-48-5
Structure of 334-48-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 334-48-5 ]

CAS No. :334-48-5 MDL No. :MFCD00004441
Formula : C10H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GHVNFZFCNZKVNT-UHFFFAOYSA-N
M.W :172.26 Pubchem ID :2969
Synonyms :
Decanoic acid

Calculated chemistry of [ 334-48-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.96
TPSA : 37.3 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) : -4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 3.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.19 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -4.58
Solubility : 0.00454 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.23 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.67

Safety of [ 334-48-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P273-P264-P280-P337+P313-P332+P313 UN#:N/A
Hazard Statements:H315-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 334-48-5 ]

* 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.

  • Upstream synthesis route of [ 334-48-5 ]
  • Downstream synthetic route of [ 334-48-5 ]

[ 334-48-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 334-48-5 ]
  • [ 17702-88-4 ]
Reference: [1] Patent: US2109929, 1937, ,
[2] Journal of Biological Chemistry, 1953, vol. 203, p. 333,334
  • 2
  • [ 334-48-5 ]
  • [ 56-81-5 ]
  • [ 60514-49-0 ]
  • [ 2277-23-8 ]
  • [ 17598-93-5 ]
  • [ 172588-12-4 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 100, p. 7 - 18
  • 3
  • [ 334-48-5 ]
  • [ 56-81-5 ]
  • [ 60514-49-0 ]
  • [ 621-71-6 ]
  • [ 2277-23-8 ]
  • [ 17598-93-5 ]
  • [ 172588-12-4 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 100, p. 7 - 18
  • 4
  • [ 931-40-8 ]
  • [ 334-48-5 ]
  • [ 2277-23-8 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 2014, vol. 91, # 2, p. 337 - 348
  • 5
  • [ 334-48-5 ]
  • [ 2277-23-8 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 1999, vol. 47, # 5, p. 1863 - 1869
[2] Journal of Biological Chemistry, 2018, vol. 293, # 44, p. 16953 - 16963
  • 6
  • [ 334-48-5 ]
  • [ 56-81-5 ]
  • [ 2277-23-8 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 2, p. 390 - 396
  • 7
  • [ 334-48-5 ]
  • [ 56-81-5 ]
  • [ 621-71-6 ]
  • [ 2277-23-8 ]
  • [ 17863-69-3 ]
  • [ 17598-93-5 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 1999, vol. 76, # 7, p. 839 - 843
  • 8
  • [ 334-48-5 ]
  • [ 556-52-5 ]
  • [ 2277-23-8 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 2014, vol. 91, # 2, p. 337 - 348
  • 9
  • [ 334-48-5 ]
  • [ 56-81-5 ]
  • [ 621-71-6 ]
  • [ 2277-23-8 ]
  • [ 17598-93-5 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 1996, vol. 73, # 11, p. 1521 - 1525
[2] JAOCS, Journal of the American Oil Chemists' Society, 2014, vol. 91, # 2, p. 261 - 270
  • 10
  • [ 334-48-5 ]
  • [ 58-22-0 ]
  • [ 5721-91-5 ]
Reference: [1] Helvetica Chimica Acta, 1936, vol. 19, p. 1141,1142 Anm. 4
  • 11
  • [ 334-48-5 ]
  • [ 106418-67-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2003, vol. 396, p. 241 - 250
  • 12
  • [ 334-48-5 ]
  • [ 29022-11-5 ]
  • [ 1429504-34-6 ]
  • [ 35661-38-2 ]
  • [ 73731-37-0 ]
  • [ 73724-45-5 ]
  • [ 109425-55-0 ]
  • [ 88223-98-7 ]
  • [ 144120-53-6 ]
  • [ 144120-52-5 ]
  • [ 333366-23-7 ]
  • [ 103060-53-3 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 748 - 751
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