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[ CAS No. 70110-45-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70110-45-1
Chemical Structure| 70110-45-1
Chemical Structure| 70110-45-1
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Product Details of [ 70110-45-1 ]

CAS No. :70110-45-1 MDL No. :MFCD11226945
Formula : C12H15N Boiling Point : -
Linear Structure Formula :- InChI Key :OQEHGZOASMRNJW-UHFFFAOYSA-N
M.W : 173.25 Pubchem ID :13150522
Synonyms :

Calculated chemistry of [ 70110-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.03
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.552 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.28 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.153 mg/ml ; 0.000883 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 70110-45-1 ]

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

Application In Synthesis of [ 70110-45-1 ]

* 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 [ 70110-45-1 ]

[ 70110-45-1 ] Synthesis Path-Downstream   1~60

  • 1
  • [ 70110-45-1 ]
  • [ 285-59-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;5%-palladium/activated carbon; In methanol; at 20℃; under 760.051 Torr; for 6.0h; 3-Azabicyclo[3.1.0]hexane; Pd/C (5%) (7.4 mg) was added to a solution of <strong>[70110-45-1]3-benzyl-3-azabicyclo[3.1.0]hexane</strong> (240 mg) in methanol (20 mL). The solution was stirred under a hydrogen atmosphere (atmospheric pressure) at room temperature for 6 h. The reaction mixture was filtered through Celite and the solvent was removed in vacuo. The product with the molecular weight of 83.07 (C5H9N) was obtained in this way; MS (ESI): 84 (M+H+).
  • 6
  • [ 70110-45-1 ]
  • 3-Azabicyclo<3.1.0>hexane hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 18.0h; A mixture of <strong>[70110-45-1]3-benzyl-3-azabicyclo[3.1.0]hexane</strong> (1.3 g, 7.5 mmol), 10% Pd/C (130 mg) and cone. HCl (0.63 mL, 7.5 mmol) in MeOH (20 mL) was stirred at RT under an atmosphere of hydrogen (balloon) for 18 h. The reaction was filtered through Celite and the filtrate was concentrated to give the title compound (850 mg, 95%) as a white solid. MH+ 84.
95% With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 18.0h; A mixture of <strong>[70110-45-1]3-benzyl-3-azabicyclo[3.1.0]hexane</strong> (1.3 g, 7.5 mmol), 10% Pd/C (130 mg) and conc. HCl (0.63 mL, 7.5 mmol) in MeOH (20 mL) was stirred at RT under an of hydrogen (balloon) for 18 h. The reaction was filtered through Celite and the filtrate was concentrated to give the title compound (850 mg, 95%) as a white solid. MH+ 84
90% [0201] 3-Benzyl-3-azabicyclo[3.1.0]hexane (1.1 g, 6.35 mmol) was dissolved in methanol (40 mL) and 10% Pd/C (300 mg, 0.282 mmol) was added. The mixture was shaken under a hydrogen gas atmosphere (2 bar) for 18 h at r.t. The reaction mixture was then filtered through Celite, acidified with 4 N HCl in dioxane (2.38 mL, 9.53 mmol) and concentrated to yield the title compound a brown solid (680 mg, 90%) which was used in the next step without further purification.
88% A mixture of 3-benzyl-3-aza-bicyclo[3.1.0]hexane (3.0 g, 17.3 mmol), Pd(OH)2 (150 mg, 1.1 mmol) and methanol (25 mL) was stirred at room temperature under 4 atmospheres pressure of H2 for 24 h. The solution was filtered and into the organic layer was bubbled HCl gas until pH=4 was reached. The solution was concentrated in vacuo, the resulting residue was washed with dichloromethane (10 mL×2) and dried to give 3-aza-bicyclo[3.1.0]hexane hydrochloride (1.83 g, 88%) as a white solid. LC-MS: [M+H]+, 84.2, tR=0.313 min.
88% A mixture of 3-benzyl-3-aza-bicyclo[3.1.0]hexane (3.0 g, 17.3 mmol), Pd(OH)2 (150 mg, 1.1 mmol) and methanol (25 mL) was stirred at room temperature under 4 atmospheres pressure of H2 for 24 h. The solution was filtered and into the organic layer was bubbled HCl gas until pH = 4 was reached. The solution was concentrated in vacuo, the resulting residue was washed with dichloromethane (10 mL x 2) and dried to give 3-aza-bicyclo[3.1.0]hexane hydrochloride (1.83 g, 88 %) as a white solid. LC-MS: [M+H]+, 84.2, tR = 0.313min.
With hydrogen;palladium on activated charcoal; In ethanol; at 20℃; under 7500.75 Torr; for 21.0h; Int 2 (28.6mmol, 4.95g) was dissolved in ethanol (20ml) and Pd/C (150mg) was added. The mixture was placed in a pressure secure vessel and hydrogen was filled up to a pressure of 1 Obar. The hydrogenation was performed for 2 Ih at r.t., then the catalyst was filtered off and gaseous dry hydrochloric acid was led into the solution until saturation was reached. After that, dry diethyl ether (30ml) was added. The resulting precipitate was filtered off and dried under vacuo. Yield: 3.196g, MS: 120.6 (M+H).

  • 7
  • [ 100-46-9 ]
  • [ 70110-45-1 ]
  • 8
  • 3-aza-bicyclo[3.1.0]hexane-2,4-dione [ No CAS ]
  • [ 70110-45-1 ]
  • 9
  • [ 70110-45-1 ]
  • [ 1431773-80-6 ]
  • 10
  • [ 70110-45-1 ]
  • [ 1431773-81-7 ]
  • 11
  • [ 70110-45-1 ]
  • [ 1431772-73-4 ]
  • 13
  • [ 70110-45-1 ]
  • tert-butyl ((2R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-1-oxopropan-2-yl)carbamate [ No CAS ]
  • 14
  • [ 70110-45-1 ]
  • 3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 15
  • [ 70110-45-1 ]
  • (1S,5R)-3-azabicyclo<3.1.0>hexan-2-one [ No CAS ]
  • 16
  • [ 70110-45-1 ]
  • [ 169532-12-1 ]
  • 17
  • [ 70110-45-1 ]
  • (1R,5S)-3-azabicyclo[3.1.0]hexane-2-thione [ No CAS ]
  • 18
  • [ 70110-45-1 ]
  • tert-butyl (1-(1-(4-methyl-5-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-yl)ethyl)-1H-pyrazol-4-yl)carbamate [ No CAS ]
  • 19
  • [ 70110-45-1 ]
  • (1R,5S)-3-(2-(1-(4-amino-1H-pyrazol-1-yl)ethyl)-4-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 20
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-3-methyl-N-(1-((S)-1-(4-methyl-5-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-yl)ethyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-3-methyl-N-(1-((R)-1-(4-methyl-5-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-yl)ethyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 21
  • [ 70110-45-1 ]
  • tert-butyl (1-((6-(1R,5S)-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridazin-3-yl)methyl)-1H-pyrazol-4-yl)carbamate [ No CAS ]
  • 22
  • [ 70110-45-1 ]
  • (1R,5S)-3-(6-((4-amino-1H-pyrazol-1-yl)methyl)pyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 23
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-3-methyl-N-(1-((6-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridazin-3-yl)methyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 24
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(1-((R)-1-(4-methyl-2-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)ethyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(1-((S)-1-(4-methyl-2-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)ethyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 25
  • [ 70110-45-1 ]
  • tert-butyl (1-((4-methyl-2-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)methyl)-1H-pyrazol-4-yl)carbamate [ No CAS ]
  • 26
  • [ 70110-45-1 ]
  • 3-(5-((4-amino-1H-pyrazol-1-yl)methyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]-hexan-2-one [ No CAS ]
  • 27
  • [ 70110-45-1 ]
  • (1R,5S)-3-(3-methyl-5-((4-nitro-1H-pyrazol-1-yl)methyl)pyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 28
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-((4-amino-1H-pyrazol-1-yl)methyl)-3-methylpyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 29
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-3-methyl-N-(1-((5-methyl-6-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl)methyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 30
  • [ 70110-45-1 ]
  • (1R,5S)-3-(4-methyl-5-(1-(4-nitro-1H-pyrazol-1-yl)ethyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 31
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-(1-(4-amino-1H-pyrazol-1-yl)ethyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 32
  • [ 70110-45-1 ]
  • (1R,5S)-3-(3-fluoro-6-methylpyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 33
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-bromo-3-fluoro-6-methylpyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 34
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-acetyl-3-fluoro-6-methylpyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 35
  • [ 70110-45-1 ]
  • 3-(4-methyl-5-vinylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 36
  • [ 70110-45-1 ]
  • 3-(5-(1,2-dihydroxyethyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 37
  • [ 70110-45-1 ]
  • 3-(5-(2-((tert-butyldiphenylsilyl)oxy)-1-hydroxyethyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 38
  • [ 70110-45-1 ]
  • 3-(5-(2-((tert-butyldiphenylsilyl)oxy)-1-(4-nitro-1H-pyrazol-1-yl)ethyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 39
  • [ 70110-45-1 ]
  • (1S,5R)-3-(4-(tert-butoxymethyl)-5-(1-(4-nitro-1H-pyrazol-1-yl)ethyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 40
  • [ 70110-45-1 ]
  • (1R,5S)-3-(4-amino-5-(1-(4-nitro-1H-pyrazol-1-yl)ethyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 41
  • [ 70110-45-1 ]
  • tert-butyl (1-((S)-1-(2-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)ethyl)-1H-pyrazol-4-yl)carbamate [ No CAS ]
  • 42
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-((S)-1-(4-amino-1H-pyrazol-1-yl)ethyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one hydrochloride [ No CAS ]
  • 43
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(1-((S)-1-(2-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)ethyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 44
  • [ 70110-45-1 ]
  • (1R,5S)-3-(4-methyl-5-((4-nitro-1H-1,2,3-triazol-1-yl)methyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 45
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-(1-hydroxycyclobutyl)-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 46
  • [ 70110-45-1 ]
  • (1R,5S)-3-(4-methyl-5-(1-(4-nitro-1H-pyrazol-1-yl)cyclobutyl)pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 47
  • [ 70110-45-1 ]
  • (1R,5S)-3-(6-chloro-5-fluoro-4-methylpyridin-3-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 48
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-fluoro-4-methyl-6-vinylpyridin-3-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 49
  • [ 70110-45-1 ]
  • tert-butyl (1-(1-(5-((4-methoxybenzyl)oxy)-6-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl)ethyl)-1H-pyrazol-4-yl)carbamate [ No CAS ]
  • 50
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-(1-(4-amino-1H-pyrazol-1-yl)ethyl)-3-hydroxypyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 51
  • [ 70110-45-1 ]
  • (1R,5S)-3-(3-methyl-5-(1-(4-nitro-1H-pyrazol-1-yl)cyclopropyl)pyrazin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 52
  • [ 70110-45-1 ]
  • (1R,5S)-3-(5-(1-(4-amino-1H-pyrazol-1-yl)cyclopropyl)-3-methylpyrazin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 53
  • [ 70110-45-1 ]
  • (1R,5S)-3-(3-(difluoromethoxy)-4-methyl-5-(1-(4-nitro-1H-pyrazol-1-yl)ethyl)pyridin-2-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 54
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(1-((4-methyl-2-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl)methyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 55
  • [ 70110-45-1 ]
  • 6-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(methoxymethyl)-N-(1-(1-(6-methyl-5-((1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl)cyclopropyl)-1H-pyrazol-4-yl)pyrazine-2-carboxamide [ No CAS ]
  • 56
  • [ 70110-45-1 ]
  • (1R,5S)-3-(2,2-difluoro-[1,3]dioxolo[4,5-c]pyridin-4-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 57
  • [ 70110-45-1 ]
  • (1R,5S)-3-(7-bromo-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridin-4-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 58
  • [ 70110-45-1 ]
  • (1R,5S)-3-(7-acetyl-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridin-4-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 59
  • [ 70110-45-1 ]
  • (1R,5S)-3-(2,2-difluoro-7-(1-hydroxyethyl)-[1,3]dioxolo[4,5-c]pyridin-4-yl)-3-azabicyclo[3.1.0]hexan-2-one [ No CAS ]
  • 60
  • [ 24424-99-5 ]
  • [ 70110-45-1 ]
  • [ 936551-50-7 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; In methanol; at 40℃; under 2327.23 Torr; for 2.0h; The following sequence was carried out in 8 batches in parallel on equivalent scale. To a solution of 3-benzyl-3- azabicyclo[3.1.0]hexane (110 g, 635 mmol) and di-tert-butyl dicarbonate (208 g, 952 mmol) in MeOH (770 mL) was added palladium on carbon (11.0 g, 10.4 mmol, 10% by weight). The reaction mixture was stirred at 40C for 2 h under a H2atmosphere (45 psi). The reactions were conducted in parallel and were combined and filtered through a pad of Celite. The filtrate was concentrated under reduced pressure. The crude residue was purified by silica gel chromatography (5% to 20% EtOAc/petroleum ether) to afford the title compound.1HNMR (400 MHz, CDCl3) δ 3.47-3.59 (m, 2H), 3.30-3.34 (m, 2H), 1.44-1.46 (m, 11H), 0.63-0.68 (m, 1H), 0.15-0.18 (m, 1H).
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