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[ CAS No. 273920-24-4 ] {[proInfo.proName]}

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Chemical Structure| 273920-24-4
Chemical Structure| 273920-24-4
Structure of 273920-24-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 273920-24-4 ]

CAS No. :273920-24-4 MDL No. :MFCD18907619
Formula : C10H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JGLLZWBBGQKLKV-UHFFFAOYSA-N
M.W : 224.21 Pubchem ID :22293963
Synonyms :

Calculated chemistry of [ 273920-24-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.64
TPSA : 98.14 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 7.53 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.78 mg/ml ; 0.00795 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.48 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 273920-24-4 ]

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

Application In Synthesis of [ 273920-24-4 ]

* 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 [ 273920-24-4 ]
  • Downstream synthetic route of [ 273920-24-4 ]

[ 273920-24-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 102308-62-3 ]
  • [ 273920-24-4 ]
YieldReaction ConditionsOperation in experiment
100% at 20℃; Intermediate 1 (5 g, 23.8 mmol) was added to a solution of acetyl chloride (5 ml) in MeOH (125 ml). The resulting solution was stirred at room temperature overnight. The solvents were then removed in vacuo and the resulting solid was triturated with hot ether, collected by filtration and washed with more ether to leave the title compound as a pale yellow powder (5.35 g, 100percent). δH (D2O) 8.32 (2H, d, J 8.9 Hz, ArH), 8.75 (2H, d, J 8.9 Hz, ArH), 4.90 (1H, dd, J 7.2, 6.9 Hz, CHNH2), 3.70 (3H, s, CO2Me), 3.19 (1H, dd, J 17.1, 7.5 Hz, CHAHB) and 3.09 (1H, dd, J 17.1, 6.6 Hz, CHAHB); m/z (ES+, 60V) 225 (MH+).
Reference: [1] Patent: US6953798, 2005, B1, . Location in patent: Page/Page column 20
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 24, p. 8619 - 8626
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