Home Cart 0 Sign in  
X

[ CAS No. 657-36-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 657-36-3
Chemical Structure| 657-36-3
Chemical Structure| 657-36-3
Structure of 657-36-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 657-36-3 ]

Related Doc. of [ 657-36-3 ]

Alternatived Products of [ 657-36-3 ]

Product Details of [ 657-36-3 ]

CAS No. :657-36-3 MDL No. :MFCD00102068
Formula : C6H10F3N Boiling Point : -
Linear Structure Formula :- InChI Key :RDRQUUWCJTYHCT-UHFFFAOYSA-N
M.W : 153.15 Pubchem ID :136469
Synonyms :

Calculated chemistry of [ 657-36-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.75
TPSA : 12.03 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 2.64 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 4.67 mg/ml ; 0.0305 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.68 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 657-36-3 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2734
Hazard Statements:H302-H314-H226 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 657-36-3 ]

* 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.

  • Upstream synthesis route of [ 657-36-3 ]
  • Downstream synthetic route of [ 657-36-3 ]

[ 657-36-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3796-24-5 ]
  • [ 657-36-3 ]
YieldReaction ConditionsOperation in experiment
49 %Chromat. With hydrogen In tetrahydrofuran at 30℃; for 4 h; Autoclave; Glovebox General procedure: Autoclave Par 477 equipped with PID control temperature and reservoir for kinetic measurements and HEL 24 Cat reactor for substrate scope were used as reactors for the hydrogenation reactions. In a typical experiment, the autoclave was charged in the glove-box with the desired Rh NPs (1.25 or 0.625molpercent; the catalyst concentration was calculated based on the total number of metallic Rh atoms in the surface of the NPs) and the substrate (0.124M) in THF. Molecular hydrogen was then introduced until the desired pressure was reached and the reaction was stirred for the desired reaction time at the selected temperature. At the end of the reaction, the autoclave was depressurised and the solution was filtered through silica for subsequent analysis by GC. The conversion and selectivities for each reaction product were determined by GC-FID on an Agilent Technologies 7890A spectrometer, with a HP-5 column (30m×0.25mm×0.25μm) using undecane as internal standard. TOF was defined as moles of products per mol Rh at the surface of the NPs per hour.
Reference: [1] Journal of Catalysis, 2017, vol. 354, p. 113 - 127
  • 2
  • [ 383865-57-4 ]
  • [ 657-36-3 ]
Reference: [1] Patent: US2002/45615, 2002, A1,
Same Skeleton Products
Historical Records

Similar Product of
[ 657-36-3 ]

Chemical Structure| 155849-49-3

A230310[ 155849-49-3 ]

4-(Trifluoromethyl)piperidine hydrochloride

Reason: Free-salt

Related Functional Groups of
[ 657-36-3 ]

Fluorinated Building Blocks

Chemical Structure| 1283717-58-7

[ 1283717-58-7 ]

4-(Difluoromethyl)piperidine hydrochloride

Similarity: 0.90

Chemical Structure| 1779942-70-9

[ 1779942-70-9 ]

8,8-Difluoro-3-azabicyclo[3.2.1]octane hydrochloride

Similarity: 0.76

Chemical Structure| 21987-29-1

[ 21987-29-1 ]

4,4-Difluoropiperidine

Similarity: 0.71

Chemical Structure| 144230-52-4

[ 144230-52-4 ]

4,4-Difluoropiperidine hydrochloride

Similarity: 0.69

Chemical Structure| 1780964-59-1

[ 1780964-59-1 ]

8,8-Difluoro-2-azaspiro[4.5]decane hydrochloride

Similarity: 0.69

Trifluoromethyls

Chemical Structure| 255051-14-0

[ 255051-14-0 ]

4-(2-(Trifluoromethyl)phenyl)piperidine hydrochloride

Similarity: 0.55

Chemical Structure| 1212120-62-1

[ 1212120-62-1 ]

(R)-1,1,1-Trifluoro-2-butylamine hydrochloride

Similarity: 0.55

Chemical Structure| 2968-33-4

[ 2968-33-4 ]

3,3,3-Trifluoropropan-1-amine hydrochloride

Similarity: 0.53

Chemical Structure| 1202577-61-4

[ 1202577-61-4 ]

trans-(4-(Trifluoromethyl)cyclohexyl)methanol

Similarity: 0.53

Chemical Structure| 75091-93-9

[ 75091-93-9 ]

trans-4-(Trifluoromethyl)cyclohexanol

Similarity: 0.51

Related Parent Nucleus of
[ 657-36-3 ]

Aliphatic Heterocycles

Chemical Structure| 1283717-58-7

[ 1283717-58-7 ]

4-(Difluoromethyl)piperidine hydrochloride

Similarity: 0.90

Chemical Structure| 1779942-70-9

[ 1779942-70-9 ]

8,8-Difluoro-3-azabicyclo[3.2.1]octane hydrochloride

Similarity: 0.76

Chemical Structure| 144230-52-4

[ 144230-52-4 ]

4,4-Difluoropiperidine hydrochloride

Similarity: 0.69

Chemical Structure| 1780964-59-1

[ 1780964-59-1 ]

8,8-Difluoro-2-azaspiro[4.5]decane hydrochloride

Similarity: 0.69

Chemical Structure| 496807-97-7

[ 496807-97-7 ]

3,3-Difluoropiperidine hydrochloride

Similarity: 0.68

Piperidines

Chemical Structure| 1283717-58-7

[ 1283717-58-7 ]

4-(Difluoromethyl)piperidine hydrochloride

Similarity: 0.90

Chemical Structure| 21987-29-1

[ 21987-29-1 ]

4,4-Difluoropiperidine

Similarity: 0.71

Chemical Structure| 144230-52-4

[ 144230-52-4 ]

4,4-Difluoropiperidine hydrochloride

Similarity: 0.69

Chemical Structure| 496807-97-7

[ 496807-97-7 ]

3,3-Difluoropiperidine hydrochloride

Similarity: 0.68

Chemical Structure| 1023305-87-4

[ 1023305-87-4 ]

4-Fluoro-4-methylpiperidine hydrochloride

Similarity: 0.64