Home Cart 0 Sign in  

[ CAS No. 65626-23-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65626-23-5
Chemical Structure| 65626-23-5
Structure of 65626-23-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 65626-23-5 ]

Related Doc. of [ 65626-23-5 ]

Alternatived Products of [ 65626-23-5 ]

Product Details of [ 65626-23-5 ]

CAS No. :65626-23-5 MDL No. :MFCD03425265
Formula : C7H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AUCJQPPZTFKDHI-UHFFFAOYSA-N
M.W : 128.17 Pubchem ID :17750943
Synonyms :

Calculated chemistry of [ 65626-23-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.93
TPSA : 26.3 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 27.6 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 54.3 mg/ml ; 0.423 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 10.4 mg/ml ; 0.0809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 65626-23-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65626-23-5 ]

* 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 [ 65626-23-5 ]

[ 65626-23-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 4677-18-3 ]
  • [ 65626-23-5 ]
YieldReaction ConditionsOperation in experiment
72% Step 1: (Tetrahydro-pyran-4-yl)-acetaldehyde A 500 mL RBF under nitrogen charged with DCM (96 mL) and oxalyl chloride (3.6 mL, 42 mmol) was cooled to -60C. Dimethyl sulfoxide (6.5 mL, 92 mmol) was added dropwise and the mixture stirred 10 min. A solution of <strong>[4677-18-3]2-tetrahydropyran-4-ylethanol</strong> (5 g, 40 mmol) in DCM (40 mL) was added slowly and this mixture was stirred 15 minutes. TEA (30 mL, 200 mmol) was subsequently added slowly and the temperature allowed to rise to -30C. The cooling bath was then removed and the reaction warmed to rt. The reaction was quenched with water and the aqueous layer was extracted with DCM (3x). The combined organic portions were washed with brine, dried over sodium sulfate, filtered, and concentrated. The crude oil was purified on silica gel to give (tetrahydro-pyran-4-yl)-acetaldehyde (3.7 g, 72%).
With pyridinium chlorochromate; In dichloromethane; at 20℃; for 5h; To a solution of 2-(tetrahydro-pyran-4-yl)-ethanol (13 g, 0.1 mol) in dichloromethane (150 mL) was added pyridinium chlorochromate (43 g, 0.2 mol) portion-wise at room temperature. The dark suspension was stirred at room temperature for 5 h. The reaction mixture was filtered through a short pad of silica gel. The filtrate was concentrated in vacuo to afford (tetrahydro-pyran-4-yl)-acetaldehyde (6.5 g, 50%) as a yellow oil which was used in the next step without purification.
With pyridinium chlorochromate; In dichloromethane; at 16 - 19℃; for 17h; [00107] A mixture of <strong>[4677-18-3]2-(tetrahydro-2H-pyran-4-yl)ethanol</strong> (11.70 g, 89.9 mmol) and pyridinium chlorochromate (38.8 g, 179.8 mmol) in CH2C12 (200 mL) was stirred at 16-19 C for 17 h. TLC (petroleum ether: ethyl acetate = 3: 1) showed the reaction was complete. The mixture was filtered with Kieselguhr and the filtrate (150 mL) was used for the next step directly without further purification.
With pyridinium chlorochromate; In dichloromethane; at 16 - 19℃; for 17h; A mixture of <strong>[4677-18-3]2-(tetrahydro-2H-pyran-4-yl)ethanol</strong> (11.70 g, 89.9 mmol) and pyridinium chlorochromate (38.8 g, 179.8 mmol) in CH2C12 (200 mE) was stirred at 16-19 C.for 17 h. TEC (petroleum ether:ethyl acetate=3:1) showed the reaction was complete. The mixture was filtered with Kieselguhr and the filtrate (150 mE) was used for the next step directly without further purification.

  • 4
  • [ 65626-23-5 ]
  • [ 2033-24-1 ]
  • [ 1011803-87-4 ]
YieldReaction ConditionsOperation in experiment
87% With formic acid; triethylamine at 100℃;
  • 5
  • [ 65626-23-5 ]
  • [ 20511-15-3 ]
  • [ 1334713-79-9 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;tris-(dibenzylideneacetone)dipalladium(0); XPhos; In N,N-dimethyl acetamide; at 120℃;Inert atmosphere; 4-Chloro-3-aminopyridine (200 mg, 1.56 mmol) was dissolved in DMA (4 mL) and Pd2(dba)3 (71.2 mg, 0.08 mmol), X-Phos (74.2 mg, 0.16 mmol), potassium acetate (458 mg, 4.67 mmol) and (tetrahydro-pyran-4-yl)-acetaldehyde (598 mg, 4.67 mmol) were added under nitrogen. The reaction mixture was heated at 120 °C overnight, cooled to r.t. and partitioned between water (100 mL) and DCM (100 mL). The aqueous fraction was concentrated in vacuo and the residue was dissolved in DCM (100 mL), dried (MgS04) and concentrated in vacuo to give the crude title compound as an orange/brown solid (314 mg, 99.8percent). LCMS (ES+): 203.1 (M+H)+.
With tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; XPhos; In N,N-dimethyl acetamide; at 120℃;Inert atmosphere; 4-Chloro-3-aminopyridine (200 mg, 1.56 mmol) was dissolved in DMA (4 mL) and Pd2(dba)3 (71.2 mg, 0.08 mmol), X-Phos (74.2 mg, 0.16 mmol), potassium acetate (458 mg, 4.67 mmol) and (tetrahydro-pyran-4-yl)-acetaldehyde (598 mg, 4.67 mmol) were added under nitrogen. The reaction mixture was heated at 120° C. overnight, cooled to r.t. and partitioned between water (100 mL) and DCM (100 mL). The aqueous fraction was concentrated in vacuo and the residue was dissolved in DCM (100 mL), dried (MgSO4) and concentrated in vacuo to give the crude title compound as an orange/brown solid (314 mg, 99.8percent). LCMS (ES+): 203.1 (M+H)+.
  • 6
  • [ 65626-23-5 ]
  • [ 20511-15-3 ]
  • [ 1334712-80-9 ]
  • 7
  • [ 85064-61-5 ]
  • [ 65626-23-5 ]
Same Skeleton Products
Historical Records