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[ CAS No. 437-74-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 437-74-1
Chemical Structure| 437-74-1
Structure of 437-74-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 437-74-1 ]

CAS No. :437-74-1 MDL No. :MFCD00058342
Formula : C19H26N6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :GEPMAHVDJHFBJI-UHFFFAOYSA-N
M.W : 434.45 Pubchem ID :9912
Synonyms :
Xanthinol Niacinate

Calculated chemistry of [ 437-74-1 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.42
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 112.49
TPSA : 155.71 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.16
Log Po/w (XLOGP3) : -3.68
Log Po/w (WLOGP) : -1.5
Log Po/w (MLOGP) : -2.22
Log Po/w (SILICOS-IT) : -1.28
Consensus Log Po/w : -1.1

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.11
Solubility : 336.0 mg/ml ; 0.774 mol/l
Class : Very soluble
Log S (Ali) : 1.0
Solubility : 4320.0 mg/ml ; 9.95 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.51
Solubility : 136.0 mg/ml ; 0.313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.62

Safety of [ 437-74-1 ]

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 [ 437-74-1 ]

* 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 [ 437-74-1 ]

[ 437-74-1 ] Synthesis Path-Downstream   1~5

  • 3
  • [ 2530-97-4 ]
  • [ 59-67-6 ]
  • [ 437-74-1 ]
YieldReaction ConditionsOperation in experiment
75% In isopropyl alcohol at 20℃; for 24h; Synthesis of xanthinol nicotinate (rac-9) To a solution of racemic xanthinol (rac-8, 66 mg, 0.21 mmol) in boiling 2-PrOH (2.5 mL), nicotinic acid (26 mg, 0.21 mmol) was added, and the resulting mixture was stirred for 15 min. at reflux. Afterwards, the content of the flask was cooled to room temperature and stirred for additional 24 h at room temperature. Next, half of the volume of the flask contents were concentrated, precipitate was filtered off and washed with 2-PrOH (2 × 2 mL) to afford product rac-9 (92.2 mg, 0.16 mmol, 75%) as white solid.
  • 4
  • [ 58-55-9 ]
  • [ 437-74-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 48 h / 75 °C 2: isopropyl alcohol / 1.5 h / Reflux 3: isopropyl alcohol / 24 h / 20 °C
  • 5
  • [ 23146-07-8 ]
  • [ 437-74-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: isopropyl alcohol / 1.5 h / Reflux 2: isopropyl alcohol / 24 h / 20 °C
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