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[ CAS No. 78183-15-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 78183-15-0
Chemical Structure| 78183-15-0
Structure of 78183-15-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 78183-15-0 ]

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Product Details of [ 78183-15-0 ]

CAS No. :78183-15-0 MDL No. :MFCD13175772
Formula : C8H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UGUBGYFVJPTEIG-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :15087827
Synonyms :

Calculated chemistry of [ 78183-15-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.27
TPSA : 38.91 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 2.95 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.36 mg/ml ; 0.0549 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.462 mg/ml ; 0.00344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 78183-15-0 ]

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 [ 78183-15-0 ]

* 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 [ 78183-15-0 ]

[ 78183-15-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 78183-15-0 ]
  • 4-bromo-6,7-dihydro-5H-cyclopenta[b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% Bromine (0.0104 mol) then a solution of sodium nitrite (0.0362 mol) in water (3ml) were added drop wise at -1O0C to a mixture of 6,7-dihydro-5H-l-pyridin-4-amine (0.0112 mol) in aqueous hydrogen bromide (48%) (5ml). The mixture was brought back to 200C. Ice was added. The mixture was basified with concentrated sodium EPO <DP n="50"/>hydroxide and extracted with EtOAc. The organic layer was separated, dried (MgSO4), filtered, and the solvent was evaporated, yielding: 2g (90%) of intermediate 24
  • 2
  • [ 533-37-9 ]
  • [ 78183-15-0 ]
  • 3
  • [ 90685-58-8 ]
  • [ 78183-15-0 ]
  • 4
  • [ 126259-73-2 ]
  • [ 78183-15-0 ]
YieldReaction ConditionsOperation in experiment
380 mg With palladium 10% on activated carbon; hydrogen; In methanol; under 1500.15 Torr; for 24.0h; To a stirred solution of 4-nitro-6,7-dihydro-5H-cyclopenta[b]pyridine-l -oxide (640 mg; 3.37 mmol) in MeOH (20 mL) was added 10% palladium on activated carbon (359 mg; 0.34 mmol). The reaction solution was stirred under hydrogen atmosphere (2 bars) for 24 h. Insolubles were removed by filtration and the cake was washed with MeOH. The combined filtrate was concentrated to dryness to afford 6,7- dihydro-5H-cyclopenta[b]pyridin-4-amine (380 mg) as a light brown solid. (0729) MS m/z (+ESI): 135.2 [M+H]+. (0730) 'H-NMR (400 MHz, DMSO-i delta ppm: 7.77 (d, J = 5.5 Hz, 1H), 6.27 (d, J= 5.5 Hz, 1H), 5.71 (s, 2H), 2.73 (t, J= 7.7 Hz, 2H), 2.64 (t, J = 7.4 Hz, 2H), 1.99 - 1.92 (m, 2H).
  • 5
  • [ 78183-15-0 ]
  • 4-[(4-chloro-2,6-difluorophenyl)methylene]-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidine-1-carboxamide [ No CAS ]
  • 6
  • [ 78183-15-0 ]
  • [ 1885-14-9 ]
  • phenyl N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; for 2.0h; To a solution of <strong>[78183-15-0]6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine</strong> (1000 mg; 7.08 mmol) in DCM (60 mL) was added TEA (2.98 mL; 21.24 mmol) and phenyl chloroformate (1.35 mL; 10.62 mmol). The reaction mixture was stirred for 2 h and was then concentrated to dryness to afford crude phenyl N-(6,7- dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate (2400 mg; 70% purity) as a yellow solid, which was used in the next step without purification. (0733) MS m/z (+ESI): 255.1 [M+H]+.
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