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[ CAS No. 130290-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 130290-79-8
Chemical Structure| 130290-79-8
Structure of 130290-79-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 130290-79-8 ]

CAS No. :130290-79-8 MDL No. :MFCD02179435
Formula : C6H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IPBPLHNLRKRLPJ-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :2773210
Synonyms :

Calculated chemistry of [ 130290-79-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.63
TPSA : 35.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.41
Solubility : 44.6 mg/ml ; 0.387 mol/l
Class : Very soluble
Log S (Ali) : -0.17
Solubility : 78.4 mg/ml ; 0.681 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 19.6 mg/ml ; 0.171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 130290-79-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 130290-79-8 ]

* 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 [ 130290-79-8 ]

[ 130290-79-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 130290-79-8 ]
  • [ 862695-75-8 ]
  • [ 862695-76-9 ]
YieldReaction ConditionsOperation in experiment
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 20.0℃; Description 14: 6-Chloro-2-cyclopropyl-N- (tetrahydro-pyran-4-ylmethyl)-nicotinamide; To a solution of <strong>[862695-75-8]6-chloro-2-cyclopropyl-nicotinic acid</strong> (Description 13) (2. 1g) in dimethylformamide (20ml) was added 1-hydroxybenzotriazole (730mg), 1- [3- (dimethylamino) propyl] -3-ethylcarbodiimide hydrochloride (2. 31 g), N-ethyl morpholine (3. 2ml) followed by (tetrahydro-pyran-4-yl) -methylamine (1.9g). The mixture was stirred at room temperature overnight. Water (100ml) was added and the mixture was extracted with ethyl acetate (2x 100ml). The combined organic layers were washed with 10% sodium hydrogen carbonate (100ml), and brine (50ml). The dried (Na2SO4) organic layer was evaporated under reduced pressure. The residue was purified by Biotage chromatography over silica using ethyl acetate (60%) /isohexane (40%) to give the title compound (2. 81g) as a white solid. NMR (MeOD) b 0.96-1. 10 (4H, m), 1.28-1. 41 (2H, m), 1.65-1. 73 (2H, m), 1.80-1. 94 (1H, m), 2.24-2. 33 (1H, m), 3.24-3. 29 (2H, m), 3.37-3. 47 (2H, m), 3. 92-4.00 (2H, m), 7.16 (1H, d), 7.6 2 (1H, d). LC/MS t= 2. 39 min, molecular ion observed [MH] = 295 consistent with molecular formula C15H19ClN2O2
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 20.0℃; Intermediate 29: 6-Chloro-2-cyclopropyl-N- (tetrahydro-pyran-4-ylmethyl)-nicotinamide; To a solution of <strong>[862695-75-8]6-chloro-2-cyclopropyl-nicotinic acid</strong> (2. 1g) in dimethylformamide (20ml) was added 1-hydroxybenzotriazole (730mg), 1- [3- (dimethylamino) propyl]-3-ethylcarbodiimide hydrochloride (2. 3 1 g), N-ethyl morpholine (3. 2ml) followed by (tetrahydro-pyran-4-yl)- methylamine (1.9g). The mixture was stirred at room temperature overnight. Water (100ml) was added and the mixture was extracted with ethyl acetate (2x 100ml). The combined organic layers were washed with 10% sodium hydrogen carbonate (100ml), and brine (50ml). The dried (Na2S04) organic layer was evaporated under reduced pressure. The residue was purified by Biotage chromatography over silica using ethyl acetate (60%) /isohexane (40%) to give the title compound (2. 81g) as a white solid. NMR (MeOD) 8 0.96-1. 10 (4H, m), 1. 28-1. 41 (2H, m), 1.65-1. 73 (2H, m), 1.80-1. 94 (1H, m), 2. 24-2. 33 ( H, m) ; 3.24-3. 29 (2H, m), 3 37 - 3. 47 (2H, m), 3.92-4. 00 (2H, m), 7.16 (1H, d), 7. 6 2 (1H, d). LC/MS t= 2. 39 min, molecular ion observed [MH] = 295 consistent with molecular formula C15Hl9CIN202
  • 2
  • [ 130290-79-8 ]
  • [ 723280-98-6 ]
  • [ 723283-83-8 ]
YieldReaction ConditionsOperation in experiment
Triethylamine (43 mL, 0.31 mol) was added in a single portion to a chilled (ice bath) suspension of <strong>[723280-98-6]7-bromo-4-chloro-3-nitroquinoline</strong> (60 g, (0.21 mol) in DMF (200 mL) to provide a solution. A solution of 1 -tetrahydro-2H-pytauan-4-ylmethylamine (36 g, 0.31 mole) in DMF (50 mL) was added dropwise. The reaction mixture was stirred at ambient temperature for 1 hour. The reaction mixture was chilled in an ice bath, then quenched with water (150 mL), and then stirred for 30 minutes. A solid was isolated by filtration, washed sequentially with water and diethyl ether, and then dried at 65 0C in a vacuum oven to provide 36.2 g of (7-bromo-3-nitroquinolin-4-yl)(tetrahydro-2H-pyran-4- ylmethyl)amine as a yellow solid.
  • 3
  • [ 130290-79-8 ]
  • [ 325142-82-3 ]
  • N-((tetrahydro-2H-pyran-4-yl)methyl)-3-(trifluoromethyl)aniline [ No CAS ]
  • 4
  • [ 130290-79-8 ]
  • [ 579514-75-3 ]
  • C17H24N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In ethanol; General procedure: To a solution fo <strong>[579514-75-3]tert-butyl 4-fluoro-3-nitrobenzoate</strong> (560 mg, 2.3 mmol) in 20mL of EtOH were added butan-1-amine (853 mg, 11.6 mmol) and stirred at rt for 2 h.The reaction mixture was concentrated to dryness, and the residue was dissolved inEtOAc (10 x 3 mL) and washed with brine (10 mL). The combined organic layerswere dried over MgSO4, and concentrated in vacuo to afford the product tert-butyl 4-(butylamino)-3-nitrobenzoate (35b) as yellow-orange solid (490 g, 72% yield).
  • 5
  • [ 130290-79-8 ]
  • 1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde [ No CAS ]
  • [ 349-02-0 ]
  • 2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide [ No CAS ]
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