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[ CAS No. 1026609-83-5 ] {[proInfo.proName]}

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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 1026609-83-5
Chemical Structure| 1026609-83-5
Chemical Structure| 1026609-83-5
Structure of 1026609-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1026609-83-5 ]

CAS No. :1026609-83-5 MDL No. :MFCD18375095
Formula : C11H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FNODMLLSUDSGEV-UHFFFAOYSA-N
M.W : 212.29 Pubchem ID :11435797
Synonyms :

Calculated chemistry of [ 1026609-83-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.73
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 9.65 mg/ml ; 0.0454 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 9.46 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 14.0 mg/ml ; 0.0658 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 1026609-83-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:3259
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1026609-83-5 ]

* 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 [ 1026609-83-5 ]

[ 1026609-83-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2172794-32-8 ]
  • [ 1026609-83-5 ]
  • [ 530-62-1 ]
  • [ 2568893-15-0 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In N,N-dimethyl-formamide at 60℃; for 2h; 1 Step 1: To a solution of tert- butyl 7-amino-5-azaspiro[2.4]heptane-5-carboxylate (180 mg, 1.3 mmol) in DMF (5 mL) were added TEA (0.18 mL, 1 .3 mmol), (S)-1 -(4- fluorophenyl)-1 ,2,3,4-tetrahydroisoquinoline (150 mg, 0.66 mmol) and CDI (214 mg, 1.3 mmol). The resulting reaction mixture was stirred at 60 °C for 2 h and then diluted with ethyl acetate (60 mL) and water (30 mL). The aqueous layer was extracted with ethyl acetate (3x40 mL). The combined organic layers were washed with brine (30 mL), dried over Na2SO4, filtered and concentrated under reduced pressure to give a residue which was purified by column chromatography to give tert-butyl 7-((S)-1 -(4-fluorophenyl)-1 ,2,3,4- tetrahydroisoquinoline-2-carboxamido)-5-azaspiro[2.4]heptane-5-carboxylate. (1696) [1177] LCMS: (M+H)+ = 465 ; Retention time = 1 .888 min. LCMS CP Method F
  • 2
  • [ 1026609-83-5 ]
  • [ 44958-10-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dimethyl sulfoxide at 20℃; for 16h; Sealed tube;
  • 3
  • [ 59726-46-4 ]
  • [ 1026609-83-5 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dimethyl sulfoxide at 20℃; for 16h; Sealed tube;
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