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[ CAS No. 6373-46-2 ] {[proInfo.proName]}

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Chemical Structure| 6373-46-2
Chemical Structure| 6373-46-2
Structure of 6373-46-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6373-46-2 ]

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Product Details of [ 6373-46-2 ]

CAS No. :6373-46-2 MDL No. :MFCD00025318
Formula : C13H13NO Boiling Point : -
Linear Structure Formula :C6H4C6H5CH2ONH2 InChI Key :FIIDVVUUWRJXLF-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :22860
Synonyms :

Calculated chemistry of [ 6373-46-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.83
TPSA : 35.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0743 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0604 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00393 mg/ml ; 0.0000197 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 6373-46-2 ]

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

Application In Synthesis of [ 6373-46-2 ]

* 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 [ 6373-46-2 ]

[ 6373-46-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 98556-31-1 ]
  • [ 6373-46-2 ]
  • [ 179246-99-2 ]
YieldReaction ConditionsOperation in experiment
In acetonitrile; for 18h;Heating / reflux; (4-Benzyloxyphenyl)-(6-iodoquinazolin-4-yl)-amine hydrochloride 4-Chloro-6-iodoquinazoline (8 g) was treated with 4-benzyloxyaniline (5.5 g) in acetonitrile (500 ml) at reflux under N2 for 18 hours. Subsequent cooling and filtration gave the title compound (13.13 g); δH [2H6]-DMSO 11.45 (1H, b, NH), 9.22 (1H, s, 5-H), 8.89 (1H, s, 2-H), 8.36 (1H, d, 7-H), 7.69 (1H, d, 8-H), 7.63 (2H, d, 2'-H, 6'-H), 7.52-7.29 (5H, m, Ph-H), 7.14 (2H, d, 3'-H, 5'-H), 5.18 (2H, s, CH2); m/z (M+1)+ 454.
In acetonitrile; for 18h;Heating / reflux; 4-Chloro-6-iodoquinazoline (8 g) was treated with 4-benzyloxyaniline (5.5 g) in acetonitrile (500 ml) at reflux under N2 for 18 hours. Subsequent cooling and filtration gave the title compound (13.13 g); δH [2H6]-DMSO 11.45 (1H, b, NH), 9.22 (1H, s, 5-H), 8.89 (1H, s, 2-H), 8.36 (1H, d, 7-H), 7.69 (1H, d, 8-H), 7.63 (2H, d, 2'-H, 6'-H), 7.52-7.29 (5H, m, Ph-H), 7.14 (2H, d, 3'-H, 5'-H), 5.18 (2H, s, CH2); m/z (M+1)+454.
13.13 g In acetonitrile; for 18h;Reflux; Inert atmosphere; (4-Benzyloxyphenyl)-(6-iodoquinazolin-4-yl)-amine hydrochloride (0637) 4-Chloro-6-iodoquinazoline (8 g) was treated with 4-benzyloxyaniline (5.5 g) in acetonitrile (500 ml) at reflux under N2 for 18 hours. Subsequent cooling and filtration gave the title compound (13.13 g); δH [2H6]-DMSO 11.45 (1H, b, NH), 9.22 (1H, s, 5-H), 8.89 (1H, s, 2-H), 8.36 (1H, d, 7-H), 7.69 (1H, d, 8-H), 7.63 (2H, d, 2′-H, 6′-H), 7.52-7.29 (5H, m, Ph-H), 7.14 (2H, d, 3′-H, 5′-H), 5.18 (2H, s, CH2); m/z (M+1)+ 454.
  • 2
  • [ 6373-46-2 ]
  • [ 136888-21-6 ]
  • [ 1353678-59-7 ]
YieldReaction ConditionsOperation in experiment
Example 1331-ethyl-6-fluoro-3-{4-[(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)oxy]phenyl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one 133a) N2-[4-(benzyloxy)phenyl]-5-fluoropyridine-2,3-diamine A mixture of 4-(benzyloxy)aniline (2.26 g), <strong>[136888-21-6]2-chloro-5-fluoro-3-nitropyridine</strong> (2 g) and K2CO3 (3.13 g) in DMF (20 ml) was stirred at 120 C. for 5 h, treated with water, and extracted with AcOEt. The organic layer was dried over MgSO4 and concentrated in vacuo. The residue was suspended in IPE and collected by filtration. The obtained solid was dissolved in EtOH (20 ml), and Pt/C (2 g) was added. Under H2 atmosphere, the mixture was stirred for 1 h, filtered and evaporated. The residue was chromatographed on silica gel eluting with Hexane/AcOEt to give the title compound (0.85 g).1H NMR (300 MHz, DMSO-d6) delta 5.04 (2H, s), 5.39 (2H, s), 6.69-6.80 (1H, m), 6.86-6.94 (2H, m), 7.29-7.50 (8H, m), 7.54 (1H, s).
  • 3
  • [ 6373-46-2 ]
  • [ 136888-21-6 ]
  • N2-[4-(benzyloxy)phenyl]-5-fluoropyridine-3-nitro-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; for 5h; Example 132; 1-ethyl-6-fluoro-3-{4-[(1-methyl-1H-benzimidazol-2-yl)oxy]phenyl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one 132a) N2-[4-(benzyloxy)phenyl]-5-fluoropyridine-2,3-diamine A mixture of 4-(benzyloxy)aniline (2.26 g), <strong>[136888-21-6]2-chloro-5-fluoro-3-nitropyridine</strong> (2 g) and K2CO3 (3.13 g) in DMF (20 mL) was stirred at 120 C. for 5 h, treated with water, and extracted with AcOEt. The organic layer was dried over MgSO4 and concentrated in vacuo. The residue was suspended in IPE and collected by filtration. The solid obtained above was dissolved in EtOH (20 ml), and Pt/C (2 g) was added. Under H2 atmosphere, the mixture was stirred for 1 h, filtered and evaporated. The residue was chromatographed on silica gel eluting with Hexane/AcOEt to give the title compound (0.85 g).1H NMR (300 MHz, DMSO-d6) delta 5.04 (2H, s), 5.39 (2H, s), 6.69-6.80 (1H, m), 6.86-6.94 (2H, m), 7.29-7.50 (8H, m), 7.54 (1H, s).
  • 4
  • [ 6373-46-2 ]
  • [ 1147550-11-5 ]
  • [ 50851-01-9 ]
YieldReaction ConditionsOperation in experiment
20% With bromine; In formic acid; acetic acid; at -3 - 0℃;Inert atmosphere; Darkness; General procedure: The synthesis of 6-ethoxy-1,3-benzothiazol-2-amine (1c), obtained following a general procedure for the preparation of aminobenzothiazoles described in the literature [13,14] is described. Aniline 6c (1.0 g, 7.36 mmol) and NH4SCN (1.6 g, 21.9 mmol) were dissolved in a 20% formic acid-glacial acetic acid mixture (100 mL) and cooled to-3 C with stirring, under N2. With the exclusion of light from the reaction mixture, bromine (0.30 mL dissolved in 20 mL of glacial acetic acid) was added dropwise, while the reaction temperature was kept between -3C and 0 C. The light shield was removed and the mixture was allowed to warm to room temperature overnight. Sodium hydroxide pellets and ice were added with stirring until pH 11 was attained, and the mixture was extracted with EtOAc. The organic layer was separated and filtered through celite to remove polythiocyanogen (SCN)n. The organic layer was then washed with water, saturated NaHCO3 and brine; then, the solvent was evaporated in vacuo. The residue was purified by flash chromatography (EtOAc/petroleum ether 1:1) to give 0.93 g (65%) of an orange solid:
  • 5
  • [ 6373-46-2 ]
  • [ 198480-21-6 ]
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