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[ CAS No. 84996-40-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84996-40-7
Chemical Structure| 84996-40-7
Chemical Structure| 84996-40-7
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Product Details of [ 84996-40-7 ]

CAS No. :84996-40-7 MDL No. :MFCD08460070
Formula : C5H8N4 Boiling Point : -
Linear Structure Formula :- InChI Key :LTEALMDLAOASIE-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :16740673
Synonyms :

Calculated chemistry of [ 84996-40-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.74
TPSA : 63.83 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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.4 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (Ali) : -0.63
Solubility : 29.0 mg/ml ; 0.233 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.55 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 84996-40-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84996-40-7 ]

* 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.

  • Upstream synthesis route of [ 84996-40-7 ]
  • Downstream synthetic route of [ 84996-40-7 ]

[ 84996-40-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6863-73-6 ]
  • [ 74-89-5 ]
  • [ 84996-40-7 ]
YieldReaction ConditionsOperation in experiment
80% With copper(II) sulfate In water at 120℃; for 3 h; Microwave irradiation A mixture of 25 (5.20 g, 40.1 mmol) and CuSO4 (640 mg, 4.01 mmol) in 12 M methanamine aqueous solution (40.0 mL, 480 mmol) was stirred at 120 °C for 3 h under microwave irradiation. The reaction mixture was allowed to cool to room temperature and concentrated in vacuo. The residue was purified by flash column chromatography (silica gel, 0-5percent MeOH in CHCl3) to give 26 (3.99 g, 80percent) as a yellow solid. 1H NMR (DMSO-d6) δ 2.81 (d, 3H, J = 4.7 Hz), 5.84 (s, 2H), 6.13 (q, 1H, J = 4.7 Hz), 7.09 (d, 1H, J = 3.1 Hz), 7.23 (d, 1H, J = 3.1 Hz); MS (ESI) m/z 125 [M+H]+.
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 13, p. 3515 - 3526
  • 2
  • [ 21943-12-4 ]
  • [ 74-89-5 ]
  • [ 84996-40-7 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 35, # 11, p. 2299 - 2306
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