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[ CAS No. 1149388-51-1 ] {[proInfo.proName]}

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Chemical Structure| 1149388-51-1
Chemical Structure| 1149388-51-1
Structure of 1149388-51-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1149388-51-1 ]

CAS No. :1149388-51-1 MDL No. :MFCD26390065
Formula : C9H5FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BWXKIOJKNHOIID-UHFFFAOYSA-N
M.W : 224.15 Pubchem ID :67403309
Synonyms :

Calculated chemistry of [ 1149388-51-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.22
TPSA : 95.91 Ų

Pharmacokinetics

GI absorption : High
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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.4 mg/ml ; 0.00625 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.205 mg/ml ; 0.000914 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.33 mg/ml ; 0.00592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 1149388-51-1 ]

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

Application In Synthesis of [ 1149388-51-1 ]

* 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.

  • Upstream synthesis route of [ 1149388-51-1 ]
  • Downstream synthetic route of [ 1149388-51-1 ]

[ 1149388-51-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 175596-01-7 ]
  • [ 1149388-51-1 ]
YieldReaction ConditionsOperation in experiment
43% at 45℃; for 15 h; STEP 3: To a flask containing methyl 4-cyano-2-fluorobenzoate (1.61 g, 9.0 mmol) was added fuming nitric acid (15 mL) followed by concentrated sulfuric acid (4 mL). The mixture was heated to 45 °C for 15 h before cooling to room temperature. The solution was then poured into ice water and the resulting mixture was extracted twice with ethyl acetate. The combined organic extracts were washed with saturated sodium bicarbonate solution, dried over magnesium sulfate, filtered, and concentrated to provide methyl 4-cyano-2-fluoro-5-nitrobenzoate (859 mg, 3.83 mmol, 43percent yield). <n="450"/>1H NMR (400 MHz, CDCl3): 8.95 (d, IH), 7.72 (d, IH), 4.04 (s, 3H); MS (EI) for C9H5FN2O4: 224 (M+).
Reference: [1] Patent: WO2009/55077, 2009, A1, . Location in patent: Page/Page column 447-448
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