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[ CAS No. 918321-18-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 918321-18-3
Chemical Structure| 918321-18-3
Chemical Structure| 918321-18-3
Structure of 918321-18-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 918321-18-3 ]

CAS No. :918321-18-3 MDL No. :MFCD29920456
Formula : C8H8FN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBALXPMHIYPOBI-UHFFFAOYSA-N
M.W : 229.17 Pubchem ID :59365494
Synonyms :

Calculated chemistry of [ 918321-18-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.31
TPSA : 124.16 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.3 mg/ml ; 0.00566 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.051 mg/ml ; 0.000222 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.42
Solubility : 8.63 mg/ml ; 0.0377 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 918321-18-3 ]

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 [ 918321-18-3 ]

* 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 [ 918321-18-3 ]
  • Downstream synthetic route of [ 918321-18-3 ]

[ 918321-18-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 284030-58-6 ]
  • [ 918321-18-3 ]
YieldReaction ConditionsOperation in experiment
92% With ammonia In 1,4-dioxane; water at 79 - 105℃; for 1.33333 h; To a stirred solution of methyl 4-amino-2,3-difluoro-5-nitrobenzoate (4) (33.0 g, 142.15 mmol) in 1,4- dioxane (165 mL , 1.93 moles), in a 250 mL glass pressure vessel, was added an aqueous solution of ammonia (39 g, 711 mmol, 42.9 mL, 16.5 M). The vessel was then heated in an immersion bath at a bath temperature between 79 and 105 °C, for 80 minutes, over which time the internal pressure ranged between 0.2 and 2.7 bar. The pressure was then released slowly and the mixture was treated with water (330 mL, 10 vol). The resultant suspension was stirred for 20 minutes and then filtered under vacuum, and the solid was washed with water (33 mL, 1 vol). The solid was sucked dry, then dried in a vacuum oven at 50 0C to provide methyl 2,4-diamino-3-fluoro-5-nitrobenzoate (5) (32.6 g, 92percent yield) as a yellow solid. 1H NMR (500 MHz, d6 DMSO) δ 3.83, (3H, s, OMe), 7.20 (2H, br, NH2), 7.37 (2H, br, NH2), 8.47 (IH, s, Ar-H). 13C NMR (100 MHz, d6 DMSO) δ 52 (CH3), 101 (C), 122 (C), 126 (CH), 134 (C), 137 (C), 142 (C), 166 (C=O). vraax/cm4 3474, 3358, 1697, 1633, 1528, 1435, 1317, 1285.
Reference: [1] Patent: WO2007/2157, 2007, A2, . Location in patent: Page/Page column 65; 77
  • 2
  • [ 918321-24-1 ]
  • [ 918321-18-3 ]
Reference: [1] Patent: WO2007/2157, 2007, A2, . Location in patent: Page/Page column 69
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