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[ CAS No. 273749-25-0 ] {[proInfo.proName]}

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Chemical Structure| 273749-25-0
Chemical Structure| 273749-25-0
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Quality Control of [ 273749-25-0 ]

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Product Details of [ 273749-25-0 ]

CAS No. :273749-25-0 MDL No. :MFCD04038587
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FYUDUZRLZITSTF-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :1514188
Synonyms :

Calculated chemistry of [ 273749-25-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.38
TPSA : 72.27 ?2

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 : Yes
Log Kp (skin permeation) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 8.33 mg/ml ; 0.0603 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 6.81 mg/ml ; 0.0493 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.58 mg/ml ; 0.0331 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 273749-25-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 273749-25-0 ]

* 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 [ 273749-25-0 ]

[ 273749-25-0 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 273749-25-0 ]
  • [ 1026508-36-0 ]
  • [ 867339-08-0 ]
  • 2
  • [ 74-88-4 ]
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  • [ 916325-86-5 ]
  • 3
  • [ 18162-48-6 ]
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  • [ 916326-41-5 ]
  • 4
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  • [ 948834-63-7 ]
  • 5
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  • [ 916325-81-0 ]
  • 6
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  • [ 948834-70-6 ]
  • 7
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  • [ 916326-43-7 ]
  • 8
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  • 9
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  • 10
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  • [ 916326-40-4 ]
  • 11
  • [ 273749-25-0 ]
  • C24H18N6O3S [ No CAS ]
  • 12
  • [ 273749-25-0 ]
  • 4-[3-(4-isopropoxymethyl-1H-benzoimidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-isoquinoline [ No CAS ]
  • 13
  • [ 273749-25-0 ]
  • isopropyl-[2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazol-4-ylmethyl]-amine [ No CAS ]
  • 14
  • [ 273749-25-0 ]
  • diethyl-[2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazol-4-ylmethyl]-amine [ No CAS ]
  • 15
  • [ 273749-25-0 ]
  • [ 948834-71-7 ]
  • 16
  • [ 273749-25-0 ]
  • [ 916326-83-5 ]
  • 17
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  • [ 916326-84-6 ]
  • 18
  • [ 273749-25-0 ]
  • 4-[3-(4-methoxymethyl-1H-benzoimidazol-2-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-isoquinoline [ No CAS ]
  • 19
  • Cu(OAc)2.H2O [ No CAS ]
  • Na2S.9H2O [ No CAS ]
  • [ 552-89-6 ]
  • [ 412008-69-6 ]
  • [ 273749-25-0 ]
  • [ 273749-26-1 ]
YieldReaction ConditionsOperation in experiment
82% With hydrogenchloride; acetic acid; In methanol; ethanol; water; 4-Hydroxymethyl-2-(2-nitrophenyl)-benzimidazole (3) 2,3-Diaminobenzyl alcohol 2 (3.45 g, 25 mmol) was dissolved in a MeOH/H2O mixture (200 mL, v/v=1:1). Acetic acid (3 mL), 2-nitro-benzaldehyde (5.3 g, 35 mmol) in MeOH (50 mL) and Cu(OAc)2.H2O (7.0 g, 35 mmol) in water (100 mL), were added sequentially to the stirring solution. It was then heated to reflux under vigorous stirring for 3 hr, after which a pale yellow precipitate was formed. The mixture was filtered hot and then washed with water to afford a gray-yellow solid. The precipitate was redissolved in EtOH (150 mL) and concentrated HCl (24 mL), and then a solution of Na2S.9H2O (12.8 g, 50 mmol) in water (100 mL) was added. The mixture was heated at reflux for 1 hour resulting in a black slurry. It was then allowed to cool to room temperature, and filtered through a pad of celite to remove the resulting CuS. The filtrate was neutralized with ammonium hydroxide to pH=8-9 and then concentrated by rotary evaporation to yield a green-yellow precipitate. After filtration and vacuum evaporation, 4-hydroxymethyl-2-(2-nitrophenyl)-benzimidazole (5.55 g, 82%) was obtained as a green-yellow solid. Rf=0.28 (hexane/ethyl acetate=1:2); 1H NMR (200 MHz, DMSO) delta 4.84 (broad s, 2H), 5.22 (broad s, 1H), 7.28 (m, 2H), 7.49 (d, J=6.8 Hz, 1H), 7.71-8.06 (m, 4H), 12.93 (broad s, 1H); HRMS: Calcd. for C14H11N3O3 269.0800, found 269.0845.
  • 20
  • [ 16406-00-1 ]
  • [ 273749-25-0 ]
YieldReaction ConditionsOperation in experiment
96% aluminum nickel; In tetrahydrofuran; 2,3-Diaminobenzyl alcohol (2) Raney nickel (~5 g) was placed in a hydrogenation bottle and washed with THF three times before being slurried in 50 mL of THF. 4-Hydroxymethyl-2,1,3-benzothiadiazole56 (5.0 g, 30 mmol) was then added. It was hydrogenated under 10 psi pressure at room temperature for 6 hours. TLC was used to confirm that all starting material had been consumed. The reaction mixture was then filtered carefully through a pad of celite and washed with THF. After removal of the solvent, 2,3-diaminobenzyl alcohol (4.0 g, 96%) was obtained as a colorless crystalline solid. Rf=0.18 (hexane/ethyl acetate/MeOH=5:5:1); 1H NMR (200 MHz, DMSO) delta 4.33 (broad s, 2H), 4.36 (d, J=5.4 Hz, 2H), 4.43 (broad s, 2H), 4.96 (t, J=5.4 Hz, 1H), 6.43 (m, 3H); HRMS: Calcd. for C7H10N2O 138.0793, found 138.0830.
1.6 g With hydrogen; In methanol; at 20.0℃; for 16.0h; To a stirred solution of 2,l,3-benzothiadiazol-4-ylmethanol (2.5 g, 15 mmol) (from step 4) in methanol (150 mL) was added Raney nickel (100% w/w, washed five times with methanol) and it was hydrogenated under balloon pressure of hydrogen gas at ambient temperature. After 16 h, the reaction mixture was filtered through a celite bed and the residue was washed with methanol (3 x 250 mL). The combined filtrate was concentrated to afford (2, 3-diaminophenyl) methanol (1.6 g) as blue gum. NMR (400 MHz, DMSO-de) delta 6.48 (d, 1H, J = 7.20 Hz), 6.42 (d, 1H, J = 7.20 Hz), 6.36 (t, 1H, J = 7.20 Hz), 4.92 (bs, 1H), 4.43 (s, 2H), 4.35 (d, 4H, J = 14.80 Hz);
1.6 g With hydrogen; In methanol; at 20.0℃; for 16.0h; To a stirred solution of 2,l,3-benzothiadiazol-4-ylmethanol (2.5 g, 15 mmol) (from step 4) in methanol (150 mL) was added raney nickel (100% w/w, washed five times with methanol) and it was hydrogenated (under balloon pressure) at ambient temperature. After 16 h, the above reaction mass was filtered through a celite bed, the residue was washed with methanol (3 x 250 mL). The combined filtrate was concentrated to afford (2,3-diaminophenyl)methanol (1.6 g) as a gum. NMR (400 MHz, DMSO-de) delta 6.48 (d, IH, J=7.20 Hz), 6.42 (d, IH, J=7.20 Hz), 6.36 (t, IH, J = 7.20 Hz), 4.92 (br.s, IH), 4.43 (s, 2H), 4.35 (d, 4H, J = 14.80 Hz);MS: m/z 139 (M+l).
  • 21
  • [ 16405-99-5 ]
  • [ 273749-25-0 ]
  • 22
  • methyl 3-isothiocyanato-3-{3-[(trifluoromethyl)sulfanyl]phenyl}propanoate [ No CAS ]
  • [ 273749-25-0 ]
  • methyl 3-([2-amino-6-(hydroxymethyl)phenyl]carbamothioyl}amino)-3-{3-[(trifluoromethyl)sulfanyl]phenyl}propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.3 g In dichloromethane; at 20.0℃; for 12.0h; A mixture of methyl 3-isothiocyanato-3- {3- [(trifluoromethyl)sulfanyl]phenyl}propanoate (from step 3) (1.3 g, 4 mmol) and (2,3- diaminophenyl)methanol (step 5) (0.48 g, 3.47 mmol) in dichloromethane (50 mL) was stirred at ambient temperature for 12 h. The reaction mixture was concentrated to afford a crude product (1.8 g) as a brownish gum, which was purified by silica gel (230-400 mesh) column chromatography eluting with 7% methanol in chloroform to afford methyl 3-(3-(2-amino-6-(hydroxymethyl)phenyl)thioureido)-3-(3- ((trifluoromethyl)thio)phenyl)propanoate (1.3 g) as a brownish solid. MS: m/z 460.0 (M+l).
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; ;