Home Cart 0 Sign in  

[ CAS No. 2564-83-2 ] {[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+
Chemical Structure| 2564-83-2
Chemical Structure| 2564-83-2
Structure of 2564-83-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2564-83-2 ]

Related Doc. of [ 2564-83-2 ]

Alternatived Products of [ 2564-83-2 ]

Product Details of [ 2564-83-2 ]

CAS No. :2564-83-2 MDL No. :MFCD00009599
Formula : C9H18NO Boiling Point : -
Linear Structure Formula :- InChI Key :QYTDEUPAUMOIOP-UHFFFAOYSA-N
M.W : 156.25 Pubchem ID :2724126
Synonyms :

Calculated chemistry of [ 2564-83-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.78
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.88
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.38 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 14.6 mg/ml ; 0.0932 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.49 mg/ml ; 0.0287 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 2564-83-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2564-83-2 ]

* 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 [ 2564-83-2 ]
  • Downstream synthetic route of [ 2564-83-2 ]

[ 2564-83-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2564-83-2 ]
  • [ 7031-93-8 ]
  • [ 494-38-2 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 35, p. 12221 - 12224
  • 2
  • [ 2564-83-2 ]
  • [ 67-68-5 ]
  • [ 2835-77-0 ]
  • [ 79-55-0 ]
  • [ 34672-84-9 ]
  • [ 17629-01-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 27, p. 6561 - 6567
  • 3
  • [ 2564-83-2 ]
  • [ 75-05-8 ]
  • [ 79-55-0 ]
  • [ 34557-54-5 ]
  • [ 74-84-0 ]
Reference: [1] Dalton Transactions, 2012, vol. 41, # 46, p. 14046 - 14050
  • 4
  • [ 2564-83-2 ]
  • [ 75-05-8 ]
  • [ 79-55-0 ]
  • [ 34557-54-5 ]
  • [ 74-84-0 ]
Reference: [1] Dalton Transactions, 2012, vol. 41, # 46, p. 14046 - 14050
  • 5
  • [ 67-56-1 ]
  • [ 54-85-3 ]
  • [ 2564-83-2 ]
  • [ 2459-09-8 ]
  • [ 1020092-80-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 1, p. 170 - 176
[2] Organic and Biomolecular Chemistry, 2013, vol. 11, # 1, p. 170 - 176
  • 6
  • [ 2564-83-2 ]
  • [ 1193-81-3 ]
  • [ 5664-21-1 ]
YieldReaction ConditionsOperation in experiment
78% With hydrogenchloride; sodium hypochlorite; sodium thiosulfate In dichloromethane (a)
The mixed solution of a 15percent sodium hypochlorite aqueous solution 540 ml and a saturated sodium hydrogencarbonate aqueous solution 540 ml was dropwise added to a methylene chloride solution of 500 ml containing cyclohexylethanol 128 g and 2,2,6,6-tetramethyl-piperidine-1-oxyl 500 mg at 25° C. or lower and stirred for 30 minutes.
A 20percent sodium thiosulfate aqueous solution 150 ml was added and shaken, and then the aqueous layer is separated from the organic layer and further extracted twice with methylene chloride 200 ml.
The organic layers are put together and washed once with a 10percent sodium thiosulfate aqueous solution 150 ml, twice with 10percent hydrochloric acid 200 ml, twice with a satrated sodium hydrogencarbonate aqueous solution 200 ml and once with saturated brine 200 ml in order.
After drying on sodium sulfate anhydrous, the solvent is distilled off under reduced pressure, and the residue is distilled under reduced pressure, whereby a pale yellow liquid of cyclohexylacetaldehyde 98.5 g is obtained.
The yield: 78percent
bp: 50 to 55° C./7 mmHg 1 H-NMR (CDCI3, δ): 0.7 to 2.5 (13H, m), 9.75 (1H, t, J=2.4 Hz) MS (m/z): 125 (M+ -l)
Reference: [1] Patent: US6020531, 2000, A,
  • 7
  • [ 2564-83-2 ]
  • [ 56047-51-9 ]
  • [ 1311295-90-5 ]
  • [ 1334319-01-5 ]
  • [ 4521-28-2 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 13, p. 3498 - 3501
  • 8
  • [ 2564-83-2 ]
  • [ 1338604-84-4 ]
  • [ 1338604-90-2 ]
  • [ 58012-34-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 19, p. 6443 - 6455
  • 9
  • [ 2564-83-2 ]
  • [ 309752-65-6 ]
  • [ 78119-82-1 ]
Reference: [1] Patent: EP1186588, 2002, A1,
[2] Patent: EP1186588, 2002, A1,
  • 10
  • [ 2564-83-2 ]
  • [ 7787-70-4 ]
  • [ 309752-65-6 ]
  • [ 78119-82-1 ]
Reference: [1] Patent: EP1186588, 2002, A1,
  • 11
  • [ 7758-89-6 ]
  • [ 2564-83-2 ]
  • [ 309752-65-6 ]
  • [ 78119-82-1 ]
Reference: [1] Patent: EP1186588, 2002, A1,
Same Skeleton Products
Historical Records