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[ CAS No. 22013-33-8 ] {[proInfo.proName]}

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Chemical Structure| 22013-33-8
Chemical Structure| 22013-33-8
Structure of 22013-33-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22013-33-8 ]

CAS No. :22013-33-8 MDL No. :MFCD00006824
Formula : C8H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BZKOZYWGZKRTIB-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :89148
Synonyms :

Calculated chemistry of [ 22013-33-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.72
TPSA : 44.48 ?2

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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 3.08 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.14 mg/ml ; 0.0472 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.34 mg/ml ; 0.00887 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 22013-33-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22013-33-8 ]

* 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 [ 22013-33-8 ]

[ 22013-33-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 22013-33-8 ]
  • [ 171361-65-2 ]
  • [ 1010814-77-3 ]
YieldReaction ConditionsOperation in experiment
94% In ethanol; water;Heating / reflux; A solution of l-oxa-spiro[2.5]octane-6-carboxylic acid ethyl ester obtained according to Tetrahedron, 1995, 51, 10259-80, (4.5 g, 24.4 mmol) and 2,3-dihydro-benzo[l,4]dioxin- 6-ylamine (3.7 g, 24.4 mmol) in EtOH/water (9:1, 100 ml) was heated at reflux overnight. The mixture was concentrated in vacuo and purified by chromatography (Hex:EA 2:1) to give the title amino alcohols (7.7 g, 94% yield) as an orange oil.1H NMR (DMSO d6) delta: 6.60-6.50 (m, IH); 6.20-6.10 (m, 2H); 5.90-5.70 (m, IH); 4.10-3.90 (m, 6H); 3.90-3.80 (m, 2H); 2.40-2.20 (m, IH); 1.80-1.40 (m, 7H), 1.40-1.20 (m, 2H); 1.10-1.00 (m, 4H).
  • 2
  • [ 37470-83-0 ]
  • [ 22013-33-8 ]
  • [ 1344729-70-9 ]
YieldReaction ConditionsOperation in experiment
87% In ethanol; for 3h;Reflux; General procedure: The appropriate amine (10 mmol) was heated at reflux with the appropriate aldehyde (10 mmol) in ethanol (50 mL) for 3 h. The reaction mixture was cooled and then the solvent evaporated in vacuo. The resulting solid product was recrystallised from ethanol.
  • 3
  • [ 848398-41-4 ]
  • [ 22013-33-8 ]
  • C14H12ClN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 60℃; General procedure: A solution of <strong>[848398-41-4]2,4-dichloro-5,7-dihydrofuro[3,4-d]pyrimidine</strong> (4, 1.89g, 10mmol) in DMSO (10mL) was added commercially available 3,4-dimethoxyaniline (1.53g, 10mmol) and DIPEA (2.58g, 20mmol). The solution was heated to 60C and stirred overnight. Then the solution was poured into water and extracted with EtOAc, the organic layer was washed by brine, dried with anhydrous Na2SO4, and filtered and concentrated under reduced pressure. The crude product was further purified by flash chromatography on silica gel (EtOAc/hexane=1:1) to afford 8 compound 5 (2.00g, yield 65%) as an off-white solid. 1H NMR (400MHz, CDCl3) delta: 6.90-6.81 (m, 3H), 4.88 (s, 2H), 4.42 (s, 2H), 3.92 (s, 3H), 3.89 (s, 3H).
  • 4
  • [ 22013-33-8 ]
  • [ 171361-65-2 ]
  • trans-3-(2,3-dihydrobenzo[1,4]dioxin-6-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid ethyl ester [ No CAS ]
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