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[ CAS No. 702-24-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 702-24-9
Chemical Structure| 702-24-9
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Product Details of [ 702-24-9 ]

CAS No. :702-24-9 MDL No. :MFCD04115407
Formula : C9H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AIJFPNKGGAPZFJ-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :485407
Synonyms :

Calculated chemistry of [ 702-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.51
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.22 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 6.04 mg/ml ; 0.0399 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0675 mg/ml ; 0.000447 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 702-24-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 702-24-9 ]

* 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 [ 702-24-9 ]

[ 702-24-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 702-24-9 ]
  • [ 1012879-33-2 ]
  • 3-(3-amino-4-fluoro-phenyl)-1-isopropyl-7-[(4-methoxybenzyl)-methylamino]-1H-[1,6]naphthyridin-2-one [ No CAS ]
  • [ 876-32-4 ]
YieldReaction ConditionsOperation in experiment
With 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methoxyethylamino)-1,6-naphthyridin-2(1H)-one; In 1,4-dioxane; at 180℃; for 4h;Inert atmosphere; A mixture of 3-(3-amino-4-fluorophenyl)-7-chloro-1-isopropyl-1,6-naphthyridin-2(1H)-one (4 g, 12.1 mmol) and (4-methoxybenzyl)methylamine (15 mL) was degassedunder reduced pressure, then heated to 180C under N2 for 4 h. After cooling, the reactionmixture was diluted with Et20. The precipitate was filtered, washed with Et20 and dried invacuo to giVe 3-(3-amino-4-fluoro-phenyl)-1-isopropyl-7-[( 4-methoxybenzyl)-methylamino]-1H-[1,6]naphthyridin-2-one (5.3 g) as a solid contaminated with (4-methoxybenzyl)methylamine HCl salt.
  • 2
  • [ 19064-24-5 ]
  • [ 702-24-9 ]
  • 3-fluoro-N-(4-methoxybenzyl)-N-methyl-2-nitroaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; In chloroform; at 20 - 50℃;Inert atmosphere; A solution of l-(4-methoxyphenyl)-N-methylmethanamine ( 5.23 g, 34.6 mmol ) in CHCb (20 ml) was added to a stirring solution of l,3-difluoro-2-nitrobenzene (5.5 g, 34.6 mmol) and TEA (5.78 mL, 41.5 mmol) in CHCb (250 mL) at RT under lh . The mixture was stirred at RT for 30 min and then heated to 50C overnight. Saturated NaHC03 was added, the organic layer was separated, the aqueous layer was as extracted with DCM, and the combined extracts were washed with brine, dried over Na2S0 filtered and concentrated. The residue was purified by silica column chromatography (0-12 % EtOAc in hexanes) to afford the title compound (8.5 g, 29.3 mmol, 85 % yield) as an orange oil. *H NMR (400 MHz, (2175) CHLOROFORM-d) δ ppm 7.29 - 7.34 (m, 1H) 7.20 (d, J = 8.28 Hz, 2H) 6.86 - 6.93 (m, 3H) 6.78 (t, J = 8.78 Hz, 1H) 4.29 (s, 2H) 3.82 (s, 3H) 2.80 (s, 3H); LCMS (LCMS Method D): Rt = 1.28, [M+H]+ = 120.5
85% With triethylamine; In chloroform; at 20 - 50℃;Inert atmosphere; A solution of 1-(4-methoxyphenyl)-N-methylmethanamine C 5.23 g, 34.6 mmol) in CHCI3 (20 ml) was added to a stirring solution of <strong>[19064-24-5]1,3-difluoro-2-nitrobenzene</strong> (5.5 g, 34.6mmol) and TEA (5.78 mL, 41.5 mmol) in CHCI3 (250 mL) at RT under N2 . The mixture was stirred at RT for 30 mm and then heated to 50C overnight. Saturated NaHCO3 was added, the organic layer was separated, the aqueous layer was as extracted with DCM, and the combined extracts were washed with brine, dried over Na2504 filtered and concentrated. The residue was purified by silica column chromatography (0-12 % EtOAc in hexanes) to afford thetitle compound (8.5 g, 29.3 mmol, 85 % yield) as an orange oil. 1H NMR (400 MHz,CHLOROFORM-d) 3 ppm 7.29 - 7.34 (m, 1H) 7.20 (d, J = 8.28 Hz, 2H) 6.86 - 6.93 (m, 3H)6.78 (t, J = 8.78 Hz, 1H) 4.29 (s, 2H) 3.82 (s, 3H) 2.80 (s, 3H); LCMS (LCMS Method D): Rt =1.28, [M+H] = 120.5
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