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[ CAS No. 1002-62-6 ] {[proInfo.proName]}

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Chemical Structure| 1002-62-6
Chemical Structure| 1002-62-6
Structure of 1002-62-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1002-62-6 ]

CAS No. :1002-62-6 MDL No. :MFCD00066453
Formula : C10H19NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FIWQZURFGYXCEO-UHFFFAOYSA-M
M.W : 194.25 Pubchem ID :4457968
Synonyms :
Decanoic acid sodium;Decanoic Acid (sodium salt);Sodium-n-decanoate;Sodium decanoic acid;Sodium caprinate;Decanoic acid, sodium salt;Caprinic acid sodium salt;Capric acid, sodium salt;Sodium caprate;Decylic Acid;Capric Acid;C10:0
Chemical Name :Sodium decanoate

Calculated chemistry of [ 1002-62-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.01
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.82
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.157 mg/ml ; 0.000807 mol/l
Class : Soluble
Log S (Ali) : -4.64
Solubility : 0.00447 mg/ml ; 0.000023 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.26 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.78

Safety of [ 1002-62-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1002-62-6 ]

* 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 [ 1002-62-6 ]
  • Downstream synthetic route of [ 1002-62-6 ]

[ 1002-62-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1002-62-6 ]
  • [ 2277-23-8 ]
Reference: [1] Fette und Seifen, 1955, vol. 57, p. 652,656[2] Grasas Aceites, 1956, vol. 7, p. 286,292
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