Home Cart 0 Sign in  

[ CAS No. 914349-31-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 914349-31-8
Chemical Structure| 914349-31-8
Structure of 914349-31-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 914349-31-8 ]

Related Doc. of [ 914349-31-8 ]

Alternatived Products of [ 914349-31-8 ]

Product Details of [ 914349-31-8 ]

CAS No. :914349-31-8 MDL No. :MFCD05864776
Formula : C13H13BrN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JJARBZJMYYOONY-UHFFFAOYSA-N
M.W : 341.16 Pubchem ID :40428558
Synonyms :

Calculated chemistry of [ 914349-31-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.66
TPSA : 77.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0132 mg/ml ; 0.0000387 mol/l
Class : Moderately soluble
Log S (Ali) : -5.1
Solubility : 0.0027 mg/ml ; 0.0000079 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0948 mg/ml ; 0.000278 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 914349-31-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 914349-31-8 ]

* 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 [ 914349-31-8 ]

[ 914349-31-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 914349-31-8 ]
  • tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate [ No CAS ]
  • [ 151273-41-5 ]
YieldReaction ConditionsOperation in experiment
54% With sodium carbonate In 1,4-dioxane; water at 120℃; for 2h; Microwave irradiation; 95 terf-Butyl 4-(5-nitro-lJH-indol-3-yl)-5,6-dihydropyridine-l(2JH)-carboxylate; The mixture of tert-buty S-bromo-S-nitro-1H-indole-1-carboxylate (341.2 mg, 1.0 mmol, 1.0 eq), tert-butyl 4-(4,4,5,5-tetramethyl-l ,3,2-dioxaborolan-2-yl)-5,6- dihydropyridine-l(2H)-carboxylate (309.2 mg, 1.0 eq), (PPh3)4Pd (0) (231.1 mg, 0.2 eq), Na2CO3 (2M, 1.5 mL, 3.0 eq) and dioxane (1OmL) was degassed and heated at 120 °C in a microwave-oven synthesizer for 2 h. The mixture was cooled to room temperature and filtered fthrough a celite pad to remove Na2CO3 and catalyst. EtOAc was used to wash the celite pad. The solvent was removed and the crude was purified by silica gel with chromatography (0%~20% MeOH/DCM) to obtain the desired product tert-butyl 4-(5-nitro-1H-indol-3-yl)-5,6-dihydropyridine-l(2H)-carboxylate (184.1 mg, isolated yield 54%).
  • 2
  • [ 914349-31-8 ]
  • tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate [ No CAS ]
  • [ 151273-39-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 2 h / 120 °C / Microwave irradiation 2: iron(III) chloride; ammonium chloride / 1,4-dioxane; ethanol; water / 3 h / 70 °C
Same Skeleton Products
Historical Records