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[ CAS No. 68076-36-8 ] {[proInfo.proName]}

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Chemical Structure| 68076-36-8
Chemical Structure| 68076-36-8
Structure of 68076-36-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68076-36-8 ]

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Product Details of [ 68076-36-8 ]

CAS No. :68076-36-8 MDL No. :MFCD00210019
Formula : C9H20N2O2 Boiling Point : -
Linear Structure Formula :H2N(CH2)4NHCOOC(CH3)3 InChI Key :ZFQWJXFJJZUVPI-UHFFFAOYSA-N
M.W : 188.27 Pubchem ID :4351
Synonyms :
Chemical Name :tert-Butyl (4-aminobutyl)carbamate

Calculated chemistry of [ 68076-36-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.6
TPSA : 64.35 ?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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.99
Solubility : 19.4 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 4.42 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.52 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 68076-36-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P405-P501 UN#:2735
Hazard Statements:H314-H303 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 68076-36-8 ]

* 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 [ 68076-36-8 ]

[ 68076-36-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 68076-36-8 ]
  • [ 128376-65-8 ]
  • tert-butyl N-{4-{[4-(5,5-dimethyl[1,3,2]dioxaborinan-2-yl)phenyl]methylidene}amino}butyl}carbamate [ No CAS ]
  • 2
  • [ 68076-36-8 ]
  • [ 117-78-2 ]
  • [ 158331-40-9 ]
  • 3
  • [ 723280-98-6 ]
  • [ 68076-36-8 ]
  • [ 723281-79-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃; A solution OF TERT-BUTOXY N- (4-AMINOBUTYL) carbamate (15.38 g, 81.7 mmol) in dichloromethane (100 mL) was added dropwise over a period of 30 minutes to a solution of <strong>[723280-98-6]7-bromo-4-chloro-3-nitroquinoline</strong> (74.3 mmol) and triethylamine (20.6 mL, 149 mmol) in dichloromethane (400 mL), and the reaction was stirred overnight at ambient temperature. The reaction was diluted with dichloromethane (500 mL), washed sequentially with water and brine, dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was recrystallized from isopropanol to provide TERT-BUTYL [4- (7-BROMO-3- NITROQUINOLIN-4-YLAMINO) butyl] carbamate as a yellow solid.
  • 4
  • [ 85279-30-7 ]
  • [ 68076-36-8 ]
  • {4-[1-(3-methylpyridin-2-yl)-ethylamino]-butyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 5
  • [ 5683-31-8 ]
  • [ 68076-36-8 ]
  • [ 1384683-73-1 ]
  • 6
  • [ 119072-55-8 ]
  • [ 68076-36-8 ]
  • [ 27996-87-8 ]
  • [ 77128-73-5 ]
  • C46H54FN5O8 [ No CAS ]
  • C46H54FN5O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; dichloromethane; at 20℃; for 72h; General procedure: 2-Fluorobenzaldehyde (42.3 mg, 0.25 mmol) was first dissolved in a 15 mL conical centrifuge tube with MeOH (330 mL) and the amine (0.25 mmol) was added. The resulting mixture was agitated with an orbital mixer for 30 min and the Fmoc-protected amino acid (0.25 mmol) added to the reaction with CH2Cl2 (170 mL). After stirring for 15 min, the isocyanide (0.25 mmol) was added and the mixture agitated for 72 h. Finally, the solvent was removed under reduced pressure and the crude product dissolved in DMF to be purified by RP-HPLC. The fractions containing the desired product in >95percent purity were pooled and freeze dried.
  • 7
  • [ 68076-36-8 ]
  • [ 349-02-0 ]
  • tert-butyl (4-((4-carbamoyl-2-nitrophenyl)amino)butyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With potassium carbonate; In dimethyl sulfoxide; at 70℃; for 2h; A mixture of tert-buty (4-aminobutyl)carbamate (5.00 g, 26.6 mmol), 4-fluoro-3- nitrobenzamide (4.89 g, 26.6 mmol), and K2CO3 (4.04 g, 29.2 mmol) in DMSO (25mL) was stirred at 70 C for 2 h. The reaction was cooled to rt and slowly diluted with 125 mL of water via addition funnel. The resulting solid was isolated by filtration, dried in a Buchner funnel, and placed in a vacuum oven at 56 C for 3 days to give the title compound (9.2 g, 26.1mmol, 98% yield) as a yellow solid. *H NMR (400 MHz, DMSO-ofe) delta ppm 8.67 (d, J=2.02 Hz, 1 H) 8.40 (t, J=5A3 Hz, 1 H) 8.01 (d, 7=6.82 Hz, 2 H) 7.30 (br. s., 1 H) 7.12 (d, 7=9.09 Hz, 1 H) 6.87 (br. s., 1 H) 3.42 (q, 7=6.57 Hz, 2 H) 2.91 - 3.01 (m, 2 H) 1.60 (d, 7=6.57 Hz, 2 H) 1.43 - 1.54 (m, 2 H) 1.38 (s, 9 H). LCMS (LCMS Method C): Rt.=0.86 min, [M+H]+ = 353.
98% With potassium carbonate; In dimethyl sulfoxide; at 70℃; for 2h; A mixture of tert-butyl (4-aminobutyl)carbamate (5.00 g, 26.6 mmol), 4-fluoro-3- nitrobenzamide (4.89 g, 26.6 mmcl), and K2C03 (4.04 g, 29.2 mmcl) in DMSO (25mL) was stirred at 70 C for 2 hr. The reaction was cooled to RT and slowly diluted with 125 mL ofwater via addition funnel. The resulting solid was isolated by filtration, dried in a Buchner funnel, and placed in a vacuum oven at 56 C for 3 days to give the title compound (9.2 g, 26.1 mmol, 98% yield) as a yellow solid. 1H NMR (400 MHz, DMSO-o) 3 ppm 8.67 Cd, J=2.02 Hz, 1 H) 8.40 Ct, J=5.43 Hz, 1 H) 8.01 Cd, J=6.82 Hz, 2 H) 7.30 (br. 5., 1 H) 7.12 Cd, J=9.09 Hz, 1 H) 6.87 (br. s., 1 H) 3.42 (q, J=6.57 Hz, 2 H) 2.91 - 3.01 (m, 2 H) 1.60 Cd, J=6.57 Hz, 2H) 1.43 - 1.54 (m, 2 H) 1.38 Cs, 9 H). LCMS (LCMS Method C): Rt =0.86 mi [M+H] = 353.
98% With potassium carbonate; In dimethyl sulfoxide; at 70℃; for 2h; A mixture of tert-butyl (4-aminobutyl)carbamate (5.00 g, 26.6 mmol), <strong>[349-02-0]4-fluoro-3-nitrobenzamide</strong> (4.89 g, 26.6 mmcl), and K2C03 (4.04 g, 29.2 mmcl) in DMSO (25mL) wasstirred at 70 C for 2 h. The reaction was cooled to rt and slowly diluted with 125 mL of watervia addition funnel. The resulting solid was isolated by filtration, dried in a Buchner funnel,and placed in a vacuum oven at 56 C for 3 days to give the title compound (9.2 g, 26.lmmol,98% yield) as a yellow solid. 1H NMR (400 MHz, DMSO-o) 3 ppm 8.67 Cd, J=2.02 Hz, 1 H)8.40 Ct, J=5.43 Hz, 1 H) 8.01 Cd, 3=6.82 Hz, 2 H) 7.30 (br. s., 1 H) 7.12 Cd, 3=9.09 Hz, 1 H)6.87 (br. s., 1 H) 3.42 (q, J=6.57 Hz, 2 H) 2.91 - 3.01 (m, 2 H) 1.60 Cd, J=6.57 Hz, 2 H) 1.43 -1.54 (m, 2 H) 1.38 Cs, 9 H). LCMS (LCMS Method C): Rt.=0.86 mi [M+H] = 353.
98% With potassium carbonate; In dimethyl sulfoxide; at 70℃; for 2h; A mixture of tert-butyl (4-aminobutyl)carbamate (5.00 g, 26.6 mmol), 4-fluoro-3- nitrobenzamide (4.89 g, 26.6 mmol), and K2CO3(4.04 g, 29.2 mmol) in DMSO (25mL) was stirred at 70oC for 2 h. The reaction was cooled to room temperature and slowly diluted with 125 mL of water via addition funnel. The resulting solid was isolated by filtration, dried, and placed in a vacuum oven at 56oC for 3 days to give the title compound (9.2 g, 26.1mmol, 98% yield) as a yellow solid.1H NMR (400 MHz, DMSO-d6) delta ppm 8.67 (d, J=2.02 Hz, 1 H) 8.40 (t, J=5.43 Hz, 1 H) 8.01 (d, J=6.82 Hz, 2 H) 7.30 (br. s., 1 H) 7.12 (d, J=9.09 Hz, 1 H) 6.87 (br. s., 1 H) 3.42 (q, J=6.57 Hz, 2 H) 2.91 - 3.01 (m, 2 H) 1.60 (d, J=6.57 Hz, 2 H) 1.43 - 1.54 (m, 2 H) 1.38 (s, 9 H). LCMS [M + H]+= 353.

  • 8
  • [ 55589-47-4 ]
  • [ 68076-36-8 ]
  • [ 780800-65-9 ]
  • 9
  • [ 59514-18-0 ]
  • [ 68076-36-8 ]
  • C21H30BrN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of 1,2-cyclohexanedione (2243?mg, 20?mmol) and concentrated hydrochloric acid (13?mL) in acetic acid (40?mL), p-tolylhydrazine hydrochloride (1586?mg, 10?mmol) in methanol (25?mL) was added dropwise slowly over 10?min. After the addition, the resulting mixture was heated to 60?C, and stirred overnight. The solvent was evaporated, and the residue was pH adjusted to weak alkaline with saturated NaHCO3. The mixture was extracted with AcOEt (3?*?20?mL). The combined organic extract was washed with brine, dried over anhydrous Na2SO4, and concentrated. The residue was purified by silica gel chromatography (petroleum ether/AcOEt, 12/1 v/v) to give intermediate 7 (1235?mg, 62%) as a brown powder. The mixture of intermediate 7 (102?mg, 0.5?mmol), 4-phenylbutylamine (0.12?mL, 0.8?mmol) and catalytic p-TsOH in toluene (10?mL) was refluxed at 140?C for 16?h with a Dean-Stark trap in place. The solvent was evaporated and the residue was dissolved in methanol. NaBH4 (177?mg) was then added at 0?C. The solution was heated to 80?C until TLC indicated the reaction was complete. The reaction was quenched with water and concentrated. Subsequently, the mixture was extracted with AcOEt twice and the combined organic layers were dried over anhydrous Na2SO4. After evaporation of the solvent, the resulting residue was purified by column chromatography on silica gel (petroleum ether/AcOEt, 4/1 v/v) to give compound 5 (123?mg, Yield: 72%).
  • 10
  • [ 68076-36-8 ]
  • [ 349-02-0 ]
  • 4-((4-((tert-butoxycarbonyl)amino)butyl)amino)-3-nitrobenzoic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; at 80℃; for 18h; To tert-butyl (4-aminobutyl)carbamate (4.00 g, 21.3 mmol) and potassium carbonate (8.81 g, 63.7 mmol) in DMSO (70.8 ml) at RT was added 4-fluoro-3-nitrobenzoic acid (3.93 g, 21.3 mmol). The reaction was heated to 80 C for 18 hr, cooled to RT and diluted with EtOAc and water. The mixture was stirred vigorously and carefully brought to pH 5 with HCI. Theorganic layer was isolated, washed with water and brine, dried over sodium sulfate, filtered and concentrated to afford the crude title compound (11.86 g, 21.3 mmol, quantitative yield) as a yellow amorphous solid, which was used without further purification. 1H NMR (400 MHz, DMSO-d6) oe ppm 12.89 (br. s., 1 H), 8.63 (d, 3=2.02 Hz, 1 H), 8.50 - 8.60 (m, 1 H), 7.97 (d, 3=9.09 Hz, 1 H), 7.16 (d, 3=9.35 Hz, 1 H), 6.88 (br. s., 1 H), 3.44 (q, J=6.57 Hz, 2 H), 3.38 (br. s., 1 H), 2.98 Cd, J=6.06 Hz, 2 H), 1.61 Cd, J=6.57 Hz, 2 H), 1.43 - 1.54 (m, 2 H), 1.39 (s, 9 H); LCMS (LCMS Method C): Rt = 0.91 mm, [M+H] = 354.1
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