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[ CAS No. 1211533-83-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1211533-83-3
Chemical Structure| 1211533-83-3
Structure of 1211533-83-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1211533-83-3 ]

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Product Details of [ 1211533-83-3 ]

CAS No. :1211533-83-3 MDL No. :MFCD08062947
Formula : C6H7BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :STTFWVSVDMLUCF-UHFFFAOYSA-N
M.W : 203.04 Pubchem ID :53420205
Synonyms :

Calculated chemistry of [ 1211533-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.83
TPSA : 48.14 ?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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.769 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.54 mg/ml ; 0.00761 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.453 mg/ml ; 0.00223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1211533-83-3 ]

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

Application In Synthesis of [ 1211533-83-3 ]

* 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 [ 1211533-83-3 ]

[ 1211533-83-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1002309-52-5 ]
  • [ 1211533-83-3 ]
  • [ 1375711-15-1 ]
YieldReaction ConditionsOperation in experiment
37% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 80℃; for 1h;Inert atmosphere; Example 43a5-(6-Amino-2-methoxypyridin-3-yl)-1-methylpyridin-2(1H)-one1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one (CAS 1002309-52-5, 1.088 g, 4.63 mmol), 5-bromo-6-methoxypyridin-2-amine (CAS 1211533-83-30, 94 g, 4.63 mmol), 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)chloride dichloromethane complex (0.113 g, 0.14 mmol) and potassium carbonate (aqueous 2M) (6 mL, 12.00 mmol) in dioxane (10 mL) were heated under argon to 80° C. for 1 h.The mixture was allowed to cool and was filtered through a short pad of Celite.The pad was washed with EtOAc (100 mL).The filtrate was collected and the solvent was removed by rotary evaporation.The crude product was added to a silica gel column and was eluted with 0-3percent MeOH in DCM.The collected fractions were combined and the solvent was removed by rotary evaporation.The residue was redissolved in DCM and the mixture was washed with saturated aqueous Na2CO3, dried over K2CO3, filtered and the solvent was removed by rotary evaporation to yield the title compound (0.402 g, 37percent).1H NMR (500 MHz, DMSO-d6) delta ppm 3.44 (s, 3H) 3.78 (s, 3H) 5.98 (s, 2H) 6.07 (d, 1H) 6.37 (d, 1H) 7.33 (d, 1H) 7.56 (dd, 1H) 7.72 (d, 1H). MS (ES+) m/z 232.1 [M+H]+.
  • 2
  • [ 454482-11-2 ]
  • [ 1211533-83-3 ]
  • C12H17N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 20℃; for 0.03h; General procedure: To a solution of 5-bromo-6-methoxypyridin-2-amine (475 mg, 2.34 mmol) in dioxane (6 mL) was added tert-butyl 4-(tetramethyl-l,3,2-dioxaborolan-2-yl)- 1,2,3,6-tetrahydropyridine-l-carboxylate (1425 mg, 4.61 mmol), Pd(OAc)2 (55 mg, 0.24 mmol), 5- Phos (203 mg, 0.49 mmol) and K3PO4 solution (1570 mg in 2 mL water, 7.40 mmol) at room temperature. The resulting mixture was stirred for 3 h at 120 C. When the reaction was done, the reaction mixture was concentrated under reduced pressure and the residue was purified by flash chromatography eluting with EtOAc in hexane (0 % to 60 % gradient) to yield tert-butyl 4-(6- amino-2-methoxypyridin-3-yl)-l,2,3,6-tetrahydropyridine-l-carboxylate as an yellow oil (437 mg, 61 %). MS: m/z = 306.1 [M+H]+.
  • 3
  • [ 1211533-83-3 ]
  • [ 151169-74-3 ]
  • 5-(2,3 -dichlorophenyl)-6-methoxypyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 120℃;Inert atmosphere; A 5 mL microwave vial containing a Teflon stirred bar was charged with 5-bromo-6- methoxypyridin-2-amine (90 mg, 0.44 mmol, leq.), 2,3-dichloro phenylboronic acid (97.2 mg, 0.51 mmol, 1.15 eq.), Na2C03 (140 mg, 1.32 mmol, 3 eq.) followed by the addition of a mixture of Toluene/EtOH/hhO: 3.2/0.5/0.5 (O. lmmol/mL). The vessel was evacuated and backfilled with nitrogen (this process was repeated a total of 3 times) and Pd(PPh )4 (25.6 mg, 0.022 mmol, 0.05 eq.) was introduced. The reaction mixture was then capped properly and placed in a preheated oil bath at l20C until complete conversion of the starting material (usually 3h). The reaction mixture was then concentrated under vacuum and the crude product was purified by chromatography on silica gel using EtOAc/heptane: 1/1 to afford the expected product 7a as a solid (70 mg, 59%)XH-NMR (400 MHz, CDCI3): d 7.39 (dd, J= 6.9 Hz, 2.8 Hz, 1H), 7.25 (d, J= 7.8 Hz, 1H), 7.18 (m, 2H), 6.13 (d, J= 7.8 Hz, 1H), 4.28 (bs, 2H), 3.83 (s, 3H).13C-NMR (101 MHz, CDCI3) d : 159.9, 157.0, 141.4, 138.8, 133.2, 132.8, 130.2, 129.2, 126.8, 111.2, 99.4, 53.6.
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