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[ CAS No. 393-53-3 ] {[proInfo.proName]}

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Chemical Structure| 393-53-3
Chemical Structure| 393-53-3
Structure of 393-53-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 393-53-3 ]

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Product Details of [ 393-53-3 ]

CAS No. :393-53-3 MDL No. :MFCD03789251
Formula : C6H4FNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :POLXLLIQWDBJMD-UHFFFAOYSA-N
M.W : 141.10 Pubchem ID :345361
Synonyms :

Calculated chemistry of [ 393-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 50.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.4
Solubility : 5.68 mg/ml ; 0.0403 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 11.1 mg/ml ; 0.0788 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.15 mg/ml ; 0.0223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 393-53-3 ]

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

Application In Synthesis of [ 393-53-3 ]

* 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.

  • Downstream synthetic route of [ 393-53-3 ]

[ 393-53-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 399-88-2 ]
  • [ 393-53-3 ]
  • 2
  • [ 393-53-3 ]
  • [ 27757-86-4 ]
  • 3-[(3-thienylmethyl)amino]-4-pyridinecarboxylic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
24% Example 117: 3-l(3-thienylmethyl)aminol-4-pyridinecarboxylic acid hydrochloride To a mixture of 3-fluoro-4-pyridinecarboxylic acid (200 mg, 1.417 mmol) and N-ethyl-N-(1-methylethyl)-2-propanamine (619 p1, 3.54 mmol) was added <strong>[27757-86-4](3-thienylmethyl)amine</strong> (198 mg, 1 .701mmol). The reaction mixture was heated using a microwave 160C for 4hr then diluted with DMSO (4ml) and purified by MDAP (High pH modifier, Method E) to give the free base compound as a whitesolid (83 mg). This was dissolved in 1 ,4-Dioxane (3 ml) then 2N HCI in ether (178 p1, 0.356 mmol)was added and the resulting solution concentrated under reduced pressure to give the title compoundas a yellow solid (92 mg, 24%)LCMS (Method B): Rt = 0.55 mins, MH+ = 235.1
  • 3
  • [ 393-53-3 ]
  • [ 74-89-5 ]
  • [ 1461602-59-4 ]
YieldReaction ConditionsOperation in experiment
93% In 1,4-dioxane; water; at 140℃; for 14.0h; 3-Fluoroisonicotinic acid (3.00 g, 21.3 mmol) was dissolved in dioxane (6 mL) and 30% aqueous methylamine solution (22.0 g, 213 mmol) was added. The reaction solution was heated to 140C and stirred for 14 hours. Conc. hydrochloric acid (12 N, 3 mL) was added and the pH was adjusted to 3, filtered and the filter cake was dried to give 3-(methylamino)isonicotinic acid (3.00 g, as a yellow solid) with a yield of 93%. 1H NMR: (400 MHz, DMSO-d6) delta 8.46(br, 1H), 7.89(s, 1H), 7.69(d, J = 5.2 Hz, 1H), 7.50(d, J = 5.2 Hz, 1H), 2.80(s, 3H).
93% In 1,4-dioxane; water; at 140℃; for 14.0h; 3-Fluoroisonicotinic acid (3.00 g, 21.3 mmol) was dissolved in dioxane (6 mL), and then 30% methylamine aqueous solution (22.0 g, 213 mmol) was added. The reaction solution was heated to 140 C. and then stirred for 14 hours. Concentrated hydrochloric acid (12N, 3 mL) was added to adjust the pH value to pH=3, followed by filtration. The filter cake was dried to give 3-(methylamino)isonicotinic acid (3.00 g, yellow solid) with a yield of 93%. 1H NMR: (400 MHz, DMSO-d6) delta8.46 (s, 1H), 7.89 (s, 1H), 7.69 (d, J=4.8 Hz, 1H), 7.50 (d, J=4.8 Hz, 1H), 2.80 (s, 3H).
42% In 1,4-dioxane; water; at 125℃; for 9.5h;Microwave irradiation; Example 153: 3-(methylamino)-4-pyridinecarboxylic acid Methylamine (0.321 mL,3.90 mmol, 40% solution in water) was added to a 3-fluoro-4- pyridinecarboxylic acid (250 mg, 1 .772 mmol) and 1 ,4-Dioxane (0.3 ml) and the mixture heated using a microwave to 125 C for 1.5 hr then 2 hr and finally an additional 6 hr. The mixture was allowed tocoolthen concentrated by evaporation. Water (10 ml) was added then the mixture acidifed to pH 3 using 37% HCI. The resulting bright yellow precipitate was filtered then washed with water (10 ml) to give the title compound as a yellow solid, 114 mg (42%).1H NMR (400 MHz, DMSO-S6) 8.2oppm (1H, 5), 7.84ppm (1H, d), 7.Ssppm (1H, d), 2.93ppm (3H, 5).
  • 4
  • [ 51586-20-0 ]
  • [ 393-53-3 ]
  • 3-((2,3-dimethylbenzyl)amino)isonicotinic acid [ No CAS ]
  • 5
  • [ 393-53-3 ]
  • [ 27757-86-4 ]
  • 3-((thiophen-3-ylmethyl)amino)isonicotinic acid [ No CAS ]
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