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[ CAS No. 591-55-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 591-55-9
Chemical Structure| 591-55-9
Structure of 591-55-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 591-55-9 ]

CAS No. :591-55-9 MDL No. :MFCD01529870
Formula : C4H5N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FVLAYJRLBLHIPV-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :344373
Synonyms :

Calculated chemistry of [ 591-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.44
TPSA : 51.8 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -0.81
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : -0.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.55
Solubility : 26.6 mg/ml ; 0.279 mol/l
Class : Very soluble
Log S (Ali) : 0.2
Solubility : 151.0 mg/ml ; 1.59 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.21
Solubility : 5.93 mg/ml ; 0.0624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 591-55-9 ]

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 [ 591-55-9 ]

* 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 [ 591-55-9 ]

[ 591-55-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 591-55-9 ]
  • [ 58656-98-7 ]
  • [ 881402-02-4 ]
  • 2
  • [ 591-55-9 ]
  • [ 1309774-03-5 ]
  • 6-chloro-N-(pyrimidin-5-yl)-1,5-naphthyridine-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
32 mg With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80℃; for 6h; 0387-1 A mixture of <strong>[1309774-03-5]7-bromo-2-chloro-1,5-naphthyridine</strong> (100 mg), pyrimidine-5-amine (38 mg), tris(dibenzylideneacetone)dipalladium(0) (37 mg), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (47 mg), cesium carbonate (267 mg), and 1,4-dioxane (2 mL) was stirred at 80 C. for 6 hours. The reaction mixture was cooled to room temperature, the insolubles were filtered off using celite, and the obtained solution was purified by silica gel column chromatography (methanol-ethyl acetate), thereby obtaining 6-chloro-N-(pyrimidin-5-yl)-1,5-naphthyridine-3-amine (32 mg). MS m/z (M+H): 258.
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