Home Cart 0 Sign in  
X

[ CAS No. 741687-07-0 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 741687-07-0
Chemical Structure| 741687-07-0
Chemical Structure| 741687-07-0
Structure of 741687-07-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 741687-07-0 ]

Related Doc. of [ 741687-07-0 ]

Alternatived Products of [ 741687-07-0 ]

Product Details of [ 741687-07-0 ]

CAS No. :741687-07-0 MDL No. :MFCD12408566
Formula : C12H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GJKGQHBSAKUVNM-UHFFFAOYSA-N
M.W :228.33 g/mol Pubchem ID :45095672
Synonyms :

Calculated chemistry of [ 741687-07-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.95
TPSA : 55.56 Ų

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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.88 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.4 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.66 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 741687-07-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 741687-07-0 ]

* 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 [ 741687-07-0 ]

[ 741687-07-0 ] Synthesis Path-Downstream   1~18

  • 1
  • 4-ethyl-4-isocyanato-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 741687-07-0 ]
YieldReaction ConditionsOperation in experiment
With potassium trimethylsilonate; In tetrahydrofuran; at 18 - 25℃; for 18h; Step B. To a solution of the above solid from step A (3.28g) in THF (50ml) was addedpotassium trimethylsilanolate (3.68g) and the resulting mixture was stirred at roomtemperature for 18 hours. The reaction mixture was partitioned between dichloromethane andsaturated sodium bicarbonate. The organic extracts were dried (MgSO4) and evaporated todryness to give the sub-title compound (2.42g) as an orange oil which was used withoutfurther purification. NMR(d6 DMSO): 0.75 (t, 3H), 1.1-1.4 (m, 6H), 1.3 (s, 9H), 3.1 (m, 2H),3.45(m,2H).
  • 2
  • [ 124443-68-1 ]
  • [ 741687-07-0 ]
  • 3
  • [ 578021-55-3 ]
  • [ 741687-07-0 ]
  • 4
  • 4-azidocarbonyl-4-ethyl-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 741687-07-0 ]
  • 5
  • [ 188792-67-8 ]
  • [ 741687-07-0 ]
  • 6
  • 4-ethyl-4-isobutoxycarbonyloxycarbonyl-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 741687-07-0 ]
  • 7
  • [ 90536-66-6 ]
  • [ 741687-07-0 ]
  • tert-butyl 4-ethyl-4-([4-(methylsulfonyl)benzyl]amino}carbonyl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step 2: Preparation offers-butyl 4-ethyl-4-([4-(methylsulfonyl)benzyl]amino}carbonyl)piperidine-1 -carboxylate; .To a solution of [4-(methylsulfonyl)phenyl]acetic acid (395mg) in dichloromethane(20ml) was added disopropyldiethylamine (0.38ml) followed by HATU (VOOmg) and mixturewas stirred for 10 minutes before the addition of tert-butyl 4-amino-4-ethylpiperidine-l-carboxylate (420mg). The resulting mixture was stirred at room temperature for 18 hours. Thereaction mixture was partitioned between dichloromethane and water. The organic extractswere dried (MgSCU) and evaporated to dryness. The residue was purified chromatography onsilica eluting with gradient of ethyl acetate and isohexane to give the sub-title compound asan oil (750mg). NMR (CDC13): 0.9 (t, 3H), 1.5 (s, 9H), 1.5 (m, 2H), 1.9 (m, 2H), 2.1 (m, 2H),3.0 (m, 2H), 3.1 (s, 3H), 3.7 (s, 2H), 3.8 (m, 2H), 5.2 (s, 1H), 7.6 9d, 2H), 8.0 (d, 2H).
  • 8
  • [ 1258066-22-6 ]
  • [ 741687-07-0 ]
  • [ 1258066-31-7 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 7: tert-hutyl 4-ethyl-4-(5-oxopyrrolo[4,3,2-de][2,6]naphthyridin- 4( l/f,3/f,5H)-yl)piperidine- 1 -carboxylate[0168] 1 -tert-QvXy 4-methyl 3-formyl- lH-pyrrolo[2,3-delta]pyridine- 1 ,4-dicarboxylate (211 mg, 0.692 mmol) was dissolved in MeOH (10 mL) and tert-hvXy 4-amino-4- ethylpiperidine-1 -carboxylate (158 mg, 0.692 mmol) were added followed by 2 drops of acetic acid. The solution was allowed to stir at room temperature for 2 h. Then sodium cyanoborohydride (44 mg, 0.692 mmol) was added over the course of 6 h at room temperature. The solution was quenched with water and extracted with ethyl acetate. The organics were dried over MgSO4 and concentrated in vacuo. Purification by silica gel chromatography (70% EtOAc/Hexanes) gave 127 mg of l-tert-buty 4-methyl 3-((l -(tert- butoxycarbonyl)-4-ethylpiperidin-4-ylamino)methyl)- lH-pyrrolo[2,3-delta]pyridine- 1 ,A- dicarboxylate. [M+H] found 417.[0169] 1 -tert-BvXy 4-methyl 3 -(( 1 -(tert-butoxycarbonyl)-4-ethylpiperidin-4- ylamino)methyl)-lH-pyrrolo[2,3-delta]pyridine-l,4-dicarboxylate (123 mg, 0.238 mmol) was stirred in MeOH (3 mL), IN NaOH (3 mL), and THF (2 mL) for 16 h. The mixture was concentrated in vacuo. Purification via basic prep HPLC 20% to 50% B in A gave 60 mg of 3-((l-(fert-butoxycarbonyl)-4-ethylpiperidin-4-ylamino)methyl)-lH-pyrrolo[2,3-6]pyridine-4-carboxylic acid. 1U NMR (400 MHz, CD3OD) delta 8.29 (d, IH, J= 4.8 Hz),7.68 (s, IH), 7.52 (d, IH, J= 5.1 Hz), 4.31 (s, 2H), 3.95-4.01 (m, IH), 2.03 (q, 2H, J= 7.6Hz), 1.92-1.94 (m, 4H), 1.47 (s, 9H), 1.46 (m, 2H), 1.07 (t, IH, J= 7.3 Hz). [M+H] found403.[0170] 3-((l-(tert-Butoxycarbonyl)-4-ethylpiperidin-4-ylamino)methyl)-l/-f-pyrrolo[2,3-6]pyridine-4-carboxylic acid (50 mg, 0.124 mmol), HATU (94 mg, 0.248 mmol), and A- dimethylaminopyridine (46 mg, 0.373 mmol) were stirred in DMF (3 mL) at room temperature for 1 h. The solution was concentrated in vacuo to give the title compound which was used without further purification.
  • 9
  • [ 1207178-24-2 ]
  • [ 741687-07-0 ]
  • 10
  • C13H24N2O3 [ No CAS ]
  • [ 741687-07-0 ]
YieldReaction ConditionsOperation in experiment
55% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; potassium hydroxide; In acetonitrile; at 20℃; To a solution of the compound 3 (20.5 g, 80 rnmoi) in CH3CN (200 ml) and 5N KOH (10() nil) was added i,3-dibromo-5,5-dimethylimidazohdine-2,4-diorie (11.1 g, 40nunol). The mixture was stirred overnight at room temperature. Afier completion, the mixture was concentrated to remove CH3CN. Adjustment of the pH of the water phase to 5 was with 2N HC1 in ice bath, the mixture was extracted with EA and separated i1en adjustment of the pH of water phase to 10. The precipitate was collected to afford the compound 4 (10 g, 55%) as a white solid.
  • 11
  • [ 741687-07-0 ]
  • C34H44N6O4S [ No CAS ]
  • 12
  • [ 741687-07-0 ]
  • C29H36N6O2S [ No CAS ]
  • 13
  • [ 741687-07-0 ]
  • C19H28N2O4 [ No CAS ]
  • 14
  • [ 741687-07-0 ]
  • C34H44N4O5S [ No CAS ]
  • 15
  • [ 741687-07-0 ]
  • C24H28N4OS*ClH [ No CAS ]
  • 16
  • [ 741687-07-0 ]
  • C29H35N5O3S [ No CAS ]
  • 17
  • [ 5798-75-4 ]
  • [ 741687-07-0 ]
  • C21H32N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; ruphos; In toluene; at 100℃; A. solution of the compound 4 (1.0 g, 4.4 mmoi). ethyl 4-bromobenzoar.e (943 nig, 4.4 mmol), Pd2(dba)3 (202 mg, 0.22 mmol), Ruphos (103 mg, 0.22 nunol) arid Cs2CO3 (2.9 g, 8.8 inmol) in toluene (25 in) was stirred at 100C overnight. The mixture was concentrated and purified by silica gel column with EA:PE = 1:5 to affbrd compound 5 (1.0 g, 59%) as a light yellow solid.
  • 18
  • [ 91419-52-2 ]
  • [ 741687-07-0 ]
Historical Records

Related Functional Groups of
[ 741687-07-0 ]

Amides

Chemical Structure| 1158750-00-5

[ 1158750-00-5 ]

tert-Butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate

Similarity: 0.98

Chemical Structure| 1031927-14-6

[ 1031927-14-6 ]

tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate

Similarity: 0.98

Chemical Structure| 1420956-33-7

[ 1420956-33-7 ]

tert-Butyl 4-methyl-4-(methylamino)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1713163-27-9

[ 1713163-27-9 ]

tert-Butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1187322-34-4

[ 1187322-34-4 ]

tert-Butyl 4-((tert-butoxycarbonyl)amino)-4-methylpiperidine-1-carboxylate

Similarity: 0.98

Amines

Chemical Structure| 1420956-33-7

[ 1420956-33-7 ]

tert-Butyl 4-methyl-4-(methylamino)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1713163-27-9

[ 1713163-27-9 ]

tert-Butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1187322-34-4

[ 1187322-34-4 ]

tert-Butyl 4-((tert-butoxycarbonyl)amino)-4-methylpiperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1361396-89-5

[ 1361396-89-5 ]

tert-Butyl 4-amino-2,2-dimethylpiperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1541842-26-5

[ 1541842-26-5 ]

tert-Butyl 4-amino-4-methylazepane-1-carboxylate

Similarity: 0.98

Related Parent Nucleus of
[ 741687-07-0 ]

Piperidines

Chemical Structure| 1158750-00-5

[ 1158750-00-5 ]

tert-Butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate

Similarity: 0.98

Chemical Structure| 1031927-14-6

[ 1031927-14-6 ]

tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate

Similarity: 0.98

Chemical Structure| 1420956-33-7

[ 1420956-33-7 ]

tert-Butyl 4-methyl-4-(methylamino)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1713163-27-9

[ 1713163-27-9 ]

tert-Butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1187322-34-4

[ 1187322-34-4 ]

tert-Butyl 4-((tert-butoxycarbonyl)amino)-4-methylpiperidine-1-carboxylate

Similarity: 0.98