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[ CAS No. 870-50-8 ] {[proInfo.proName]}

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Chemical Structure| 870-50-8
Chemical Structure| 870-50-8
Structure of 870-50-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 870-50-8 ]

CAS No. :870-50-8 MDL No. :MFCD00015001
Formula : C10H18N2O4 Boiling Point : -
Linear Structure Formula :(NC(O)OC4H9)2 InChI Key :-
M.W : 230.26 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 870-50-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.46
TPSA : 77.32 ?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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.55
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.448 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0144 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.78
Solubility : 3.8 mg/ml ; 0.0165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 870-50-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501 UN#:1325
Hazard Statements:H228-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 870-50-8 ]

* 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 [ 870-50-8 ]

[ 870-50-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 61439-59-6 ]
  • [ 870-50-8 ]
  • C25H34N2O5 [ No CAS ]
  • 2
  • [ 61439-59-6 ]
  • [ 870-50-8 ]
  • C25H34N2O5 [ No CAS ]
  • C30H42N2O7 [ No CAS ]
  • 3
  • [ 345310-96-5 ]
  • [ 998-40-3 ]
  • [ 870-50-8 ]
  • [ 345310-98-7 ]
YieldReaction ConditionsOperation in experiment
65% With hydrogenchloride; In tetrahydrofuran; MeOH-NH3; diethyl ether; Step 2 1-(Pyridin-2-yl)piperazin-2-one A stirred suspension of 2-(2-hydroxyethylamino)-N-pyridin-2-yl-acetamide (0.17 g, 0.87 mmol) under an inert atmosphere in THF (3 mL) was cooled to 0-5 C. Tributyl phosphine (0.32 mL, 1.15 mmol) was added followed by a solution of di-tert-butylazodicarboxylate (0.29 g, 1.23 mmol) in THF (3 mL) dropwise over 15 min. After a further 15 min. the mixture was warmed to 40 C. and a hydrogen chloride solution in diethylether (1M, 1.8 mL) added to produce a precipitate. The mixture was cooled to 0-5 C. and the solids filtered off to give a hydroscopic product. This was dissolved in MeOH-NH3 and chromatographed on silica gel, eluding with DCM:MeOH (100:0 to 90:10), to afford the title compound (100 mg, 65%) as a colourless solid. 1H NMR (360 MHz, d6-DMSO) delta 2.85 (1H, br s), 3.01 (2H, t, J=5.5 Hz), 3.44 (2H, s), 3.82 (2H, t, J=5.5 Hz), 7.17-7.22 (1H, m), 7.75-7.86 (2H, m), 8.41-8.45 (1H, m). MS (ES+) 178 (M+1).
  • 4
  • [ 60211-57-6 ]
  • [ 870-50-8 ]
  • [ 471929-71-2 ]
YieldReaction ConditionsOperation in experiment
0.25 g (89%) With triphenylphosphine; In tetrahydrofuran; Example 24 1-[2-{N-Ethyl-N-(4-(1-piperidinomethyl)benzyl)amino}ethyl]-3-(3,5-dichlorobenzyl)-2-imidazolidinylidenepropanedinitrile (Compound 24) Compound (X) (0.20 g) obtained in Reference Example 10, 0.35 ml of <strong>[60211-57-6]3,5-dichlorobenzyl alcohol</strong>, 0.53 g of triphenylphosphine, and 0.46 g of di-tert-butyl azodicarboxylate were allowed to react in 10 ml of tetrahydrofuran as described in Example 23 to give 0.25 g (89%) of Compound 24 as a pale yellow oily substance. 1H NMR (270 MHz, CDCl3) delta: 7.35-7.19 (5H, m), 7.17 (2H, d), 4.68 (2H, s), 3.61 (2H, t), 3.56-3.48 (4H, m), 3.45 (2H, s), 3.33-3.26 (2H, m), 2.74 (2H, t), 2.61 (2H, q), 2.37 (4H, m), 1.56 (4H, m), 1.43 (2H, m), 1.13 (3H, t).
  • 5
  • [ 60211-57-6 ]
  • [ 870-50-8 ]
  • [ 471929-77-8 ]
YieldReaction ConditionsOperation in experiment
0.35 g (51%) With triphenylphosphine; In tetrahydrofuran; Example 30 1-[2-{N-Ethyl-N-(4-(1-propylaminomethyl)benzoyl)amino}ethyl]-3-(3,5-dichlorobenzyl)-2-imidazolidinylidenepropanedinitrile (Compound 30) Compound (XII) (0.44 g) obtained in Reference Example 12, 0.61 g of <strong>[60211-57-6]3,5-dichlorobenzyl alcohol</strong>, 0.91 g of triphenylphosphine, and 0.80 g of di-tert-butyl azodicarboxylate were allowed to react in 100 ml of tetrahydrofuran as described in Example 23 to give 0.35 g (51%) of Compound 30 as a pale yellow oily substance. 1H NMR (270 MHz, CDCl3) delta: 7.42-7.31 (5H, m), 7.16 (2H, d), 4.74 (2H, s), 3.92-3.79 (8H, m), 3.56-3.43 (4H, m), 2.61 (2H, t), 1.55 (2H, qt), 1.15 (3H, t), 0.93 (3H, t).
  • 6
  • [ 24686-78-0 ]
  • [ 870-50-8 ]
  • [ 1385032-99-4 ]
  • [ 1385033-09-9 ]
  • 7
  • [ 870-50-8 ]
  • [ 19936-14-2 ]
  • di-tert-butyl 1-(4-(4-bromophenyl)-4-oxobutyl)hydrazine-1,2-dicarboxylate [ No CAS ]
  • 8
  • [ 870-50-8 ]
  • [ 2840-44-0 ]
  • C20H27FN2O5 [ No CAS ]
  • 9
  • [ 2815-95-4 ]
  • [ 870-50-8 ]
  • di-tert-butyl 1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)hydrazine-1,2-dicarboxylate [ No CAS ]
  • 10
  • [ 55453-87-7 ]
  • [ 870-50-8 ]
  • di-tert-butyl 1-((11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)methyl)hydrazine-1,2-dicarboxylate [ No CAS ]
  • 11
  • [ 387-97-3 ]
  • [ 870-50-8 ]
  • di-tert-butyl 1-(5-fluoro-8-hydroxyquinolin-7-yl)hydrazinyl-1,2-dicarboxylate [ No CAS ]
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