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[ CAS No. 95636-02-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 95636-02-5
Chemical Structure| 95636-02-5
Chemical Structure| 95636-02-5
Structure of 95636-02-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 95636-02-5 ]

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Product Details of [ 95636-02-5 ]

CAS No. :95636-02-5 MDL No. :MFCD06797318
Formula : C10H17ClO Boiling Point : -
Linear Structure Formula :- InChI Key :JDZRIGWDAPNYLT-FNORWQNLSA-N
M.W : 188.69 Pubchem ID :6442332
Synonyms :

Calculated chemistry of [ 95636-02-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.71
TPSA : 17.07 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) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.214 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0336 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.198 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.49

Safety of [ 95636-02-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P273-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3265
Hazard Statements:H314-H413-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 95636-02-5 ]

* 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.

  • Downstream synthetic route of [ 95636-02-5 ]

[ 95636-02-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1196-92-5 ]
  • [ 95636-02-5 ]
  • [ 404-86-4 ]
YieldReaction ConditionsOperation in experiment
91% Stage #1: Vanillylamin With sodium hydrogencarbonate In chloroform; water at 20℃; for 0.75h; Stage #2: (E)-8-Methylnon-6-enoic acid chloride In chloroform; water at 20 - 40℃; for 1h;
In diethyl ether for 72h; Ambient temperature;
In diethyl ether 1.) RT, 2 h, 2.) reflux, 2 h; Yield given;
In diethyl ether Yield given;
In diethyl ether for 2h; Heating; Yield given;
With pyridine In diethyl ether; water 10 Example 10 Example 10 By using a similar reaction vessel to that in Example 9, 5.7 parts of 8-methylnon-trans-6-enoyl chloride and 0.2 part of pyridine were added to a solution of 4.7 parts of 4-hydroxy-3-methoxybenzylamine in 25 parts of diethyl ether, and the mixture was stirred at room temperature for 4 hours. After 10 parts of water was added to the mixture and stirred for 5 minutes, the resultant mixture was allowed to stand for 5 minutes. The water layer in the lower layer was discharged. By almost completely removing ether under a reduced pressure, crude (E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide was obtained. As a result of quantitative analysis of a slight amount of product by an HPLC, the purity of (E) -N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide was determined to be 90.5%.
With triethylamine In benzene

  • 2
  • [ 95636-02-5 ]
  • [ 19408-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether / 72 h / Ambient temperature 2: H2 / 10percent Pd/C / ethanol / 4 h / 760 Torr
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