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[ CAS No. 71432-55-8 ] {[proInfo.proName]}

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Chemical Structure| 71432-55-8
Chemical Structure| 71432-55-8
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Product Details of [ 71432-55-8 ]

CAS No. :71432-55-8 MDL No. :MFCD06657672
Formula : C11H24N2O Boiling Point : No data available
Linear Structure Formula :CO(NHC3H7)2C4H8 InChI Key :FESDUDPSRMWIDL-UHFFFAOYSA-N
M.W : 200.32 Pubchem ID :11041782
Synonyms :
Chemical Name :tert-Butyl N,N'-diisopropylcarbamimidate

Calculated chemistry of [ 71432-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.6
TPSA : 33.62 ?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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.804 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.217 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.473 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 71432-55-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 71432-55-8 ]

* 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 [ 71432-55-8 ]

[ 71432-55-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 71432-55-8 ]
  • [ 2799-07-7 ]
  • [ 76587-61-6 ]
  • 2
  • [ 494799-17-6 ]
  • [ 71432-55-8 ]
  • [ 879498-89-2 ]
YieldReaction ConditionsOperation in experiment
75% In dichloromethane; for 52h;Heating / reflux; Example 8; (2E)-3-{4-[({1-[({3-cycIohexyI-1-[2-(4-methylpiperazin-1-yI)-2- oxoethyl]-2-phenyl-1H-indol-6-yl}carbonyl)amino]cyclopentyl }carbonyl) amino]rhohenyI}acryli acid; Step 1; tert-butyl 3-cycIohexyl-1H-indole-6-carboxylate; A solution of 3-cycIohexenyl-1H -indole-6-carboxylic acid (1 eq., prepared as described in Example 1, Step 1) in dry DCM (0,19 M) was treated with tert-butyl N,N'-diisopropylimidocarbamate (2 eq.). The resulting clear solution was heated at reflux for 36 h. Addition of a further equivalent of isourea was required after 16 h to drive the reaction to completion. After cooling down the solvent was evaporated giving a residue that was purified by silica gel chromatography (Flashmaster Personal, PE: EtOAc, 30:1) affording tert-butyl 3-cyclohexyl-1H-indole-6-carboxylate (75percent)
58% In dichloromethane; for 19h;Heating / reflux; Step 4: tert-butyl S-cvclohexyl-lH-indole--carboxylate; 2 eq of tert-buty\\ N,N-diisopropylimidocarbamate (prepared according to literature precedent: Synthesis1979, 561) were added to a solution of 3-cyclohexyl-l//-indole-6-carboxylic acid (prepared as described in published International patent application WO2004087714) in CH2Cl2 (0.4 M) and the mixture heated at reflux under N2 for 16 h. A further 2.5 eq of tert-butyl N,N-diisopropylimidocarbamate were then added portionwise over 3 h, with heating being resumed after each addition. The reaction mixture was then filtered whilst hot through a pad of celite and the filtrate concentrated in vacuo. The residue was purified by flash chromatography (5percent EtOAc/PE) to afford the title compound (58 percent); MS (ES") m/z 298 (M-H)".
  • 3
  • [ 71432-55-8 ]
  • [ 2882-15-7 ]
  • [ 1226-02-4 ]
YieldReaction ConditionsOperation in experiment
7.2 g In tetrahydrofuran; at 20℃; for 2h;Inert atmosphere; DIC (12.1 mL, 77.8 mmol) was added to a mixture of CuCl (140 mg, 1.4 mmol) and tert-butanol (29.9 mL, 312.6 mmol) and the mixture was stirred at room temperature for 12 h. The volatile components were removed under reduced pressure. The solid was dissolved in THF (25 mL) and 5-methoxy-2-methyl-1H-indole-3-acetic acid (2) (7.0 g, 31.9 mmol) was added and the mixture stirred at room temperature for 2 h. The solvent was evaporated and the solid was purified by column chromatography with a mixture of hexanes (80-100 C) and ethyl acetate (3:1). The solvent was removed under reduced pressure to yield a white solid. Yield: 7.2 g (82%); elemental Anal. Calcd for C16H21NO3: C, 69.80; H, 7.69. Found: C, 69.57; H, 7.67; mp: 110-111 C; ESI MS (-) (CH3COCH3): m/z: 274.0 (100%, [M-H]-); 1H NMR (CDCl3, ppm): 7.75 (s, vbr, NHindole), 7.14 (d, 3JHH = 8 Hz, 1H, CHindole), 7.00 (d, 4JHH = 2 Hz, 1H, CHindole), 6.76 (dd, 3JHH = 8 Hz, 4JHH = 2 Hz, 1H, CHindole), 3.85 (s, 3H, OCH3), 3.54 (s, 2H, CH2), 2.39 (s, 3H, CH3), 1.43 (s, 9H, C(CH3)3); 13C{1H} NMR (CDCl3, ppm): 171.4 (COO), 154.0 (CindoleO), 133.5 (Cindole), 130.2 (Cindole), 129.1 (Cindole), 110.9 (CindoleH), 110.9 (CindoleH), 105.0 (Cindole), 100.6 (CindoleH), 80.5 (C(CH3)3), 55.9 (OCH3), 31.9 (CH2), 28.1 (C(CH3)3), 11.9 (CH3); IR (selected, KBr, cm-1): = 3342 (s, nu(N-H)), 3005 (w), 2980 (w), 2965 (w), 2914 (w), 2837 (w), 2047 (w), 1722 (s, nu(CO)).
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