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[ CAS No. 105-43-1 ] {[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| 105-43-1
Chemical Structure| 105-43-1
Structure of 105-43-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 105-43-1 ]

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Product Details of [ 105-43-1 ]

CAS No. :105-43-1 MDL No. :MFCD00002729
Formula : C6H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 116.16 Pubchem ID :-
Synonyms :
Chemical Name :3-Methylpentanoic acid

Calculated chemistry of [ 105-43-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.73
TPSA : 37.3 ?2

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 4.95 mg/ml ; 0.0426 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.18 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 17.1 mg/ml ; 0.147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 105-43-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P390-P403+P235-P405-P406-P501 UN#:3265
Hazard Statements:H227-H290-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 105-43-1 ]

* 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 [ 105-43-1 ]

[ 105-43-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 513-35-9 ]
  • [ 7732-18-5 ]
  • [ 10034-85-2 ]
  • carbon monoxide [ No CAS ]
  • nickel acetate [ No CAS ]
  • [ 14287-61-7 ]
  • [ 105-43-1 ]
  • [ 646-07-1 ]
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