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[ CAS No. 100524-09-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100524-09-2
Chemical Structure| 100524-09-2
Chemical Structure| 100524-09-2
Structure of 100524-09-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100524-09-2 ]

CAS No. :100524-09-2 MDL No. :MFCD11107426
Formula : C7H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :LPXQDHBKGPBRMI-UHFFFAOYSA-N
M.W : 151.17 Pubchem ID :15060237
Synonyms :

Calculated chemistry of [ 100524-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.7
TPSA : 82.0 Ų

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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 7.19 mg/ml ; 0.0476 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.66 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 3.58 mg/ml ; 0.0237 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 100524-09-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100524-09-2 ]

* 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 [ 100524-09-2 ]

[ 100524-09-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 100524-09-2 ]
  • [ 846021-26-9 ]
  • 2
  • [ 100524-09-2 ]
  • [ 116035-73-5 ]
  • 5
  • malonomonoimidic acid diamide hydrochloride [ No CAS ]
  • sodium-compound of acetoacetaldehyde [ No CAS ]
  • [ 100524-09-2 ]
  • 6
  • [ 100524-09-2 ]
  • KBrO [ No CAS ]
  • aqueous KOH [ No CAS ]
  • [ 116035-73-5 ]
  • 9
  • [ 84647-20-1 ]
  • [ 100524-09-2 ]
YieldReaction ConditionsOperation in experiment
94% With potassium hydroxide; at 100.0℃; for 3.0h; Ammonia was blown into ethanol (50 mL)A solution of saturated ammonia in ethanol (about 10%) was prepared. 2-Chloro-3-cyano-6-methylpyridine (3.05 g) was added thereto and reacted in an autoclave at 170 C for 15 hours. The reaction solution was cooled to room temperature and concentrated under reduced pressure. Water was added to the residue, and the mixture was extracted with ethyl acetate, dried over anhydrous sodium sulfate, and concentrated. The resulting residue was purified by silica gel column chromatography (gradient of hexane: ethyl acetate = 9: 1 to 1: 9) to obtain 2-amino-3-cyano-6-methylpyridine 1.10 g (41%).To the resulting 2-amino-3-cyano-6-methylpyridine 1.10 g was added 15% potassium hydroxide (10 mL)The mixture was stirred at 100 C for 3 hours. The reaction solution was cooled to room temperature, and the pH value was adjusted to 4 to 5 by adding 4 N hydrochloric acid dropwise. The precipitated crystals were collected by filtration, washed further with water and air-dried.obtainAmino-6-methylnicotinic acid 1.18 g (94% yield). The overall yield was 38.5%.
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