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[ CAS No. 25100-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25100-12-3
Chemical Structure| 25100-12-3
Structure of 25100-12-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25100-12-3 ]

CAS No. :25100-12-3 MDL No. :MFCD00012565
Formula : C6H14ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SSVAHXZUFFSFER-UHFFFAOYSA-N
M.W : 151.63 Pubchem ID :3084432
Synonyms :

Calculated chemistry of [ 25100-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.34
TPSA : 32.26 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.81 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 0.911 mg/ml ; 0.00601 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.74
Solubility : 27.8 mg/ml ; 0.183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 25100-12-3 ]

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

Application In Synthesis of [ 25100-12-3 ]

* 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 [ 25100-12-3 ]

[ 25100-12-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5555-00-0 ]
  • [ 25100-12-3 ]
  • N-cyclohexyl-2-methylfuran-3-hydroxamic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In benzene; EXAMPLE 1 57 parts (by weight) of N-cyclohexylhydroxylamine hydrochloride is added to 800 parts of benzene; 71 parts of triethylamine is then introduced into this mixture. After the mixture has been stirred for 1 hour, a solution of 50 parts of 2-methylfuran-3-carboxylic chloride in 100 parts of benzene is dripped in at room temperature. After the mixture has been stirred for 3 hours the precipitate is filtered and washed with benzene. The filtrate is washed with water, dried over sodium sulfate and evaporated. The crystalline residue is recrystallized from cyclohexane. There is obtained 33 parts of N-cyclohexyl-2-methylfuran-3-hydroxamic acid, m.p.: 108-110 C.
  • 2
  • [ 3012-80-4 ]
  • [ 25100-12-3 ]
  • [ 1156491-80-3 ]
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