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[ CAS No. 6487-99-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6487-99-6
Chemical Structure| 6487-99-6
Chemical Structure| 6487-99-6
Structure of 6487-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6487-99-6 ]

CAS No. :6487-99-6 MDL No. :MFCD02667723
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :IGGVZLIHUYNMNQ-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :2560326
Synonyms :

Calculated chemistry of [ 6487-99-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.41
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.78 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.15 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.167 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 6487-99-6 ]

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

Application In Synthesis of [ 6487-99-6 ]

* 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 [ 6487-99-6 ]

[ 6487-99-6 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 6512-13-6 ]
  • [ 6487-99-6 ]
  • bis-(2-<i>m</i>-tolyloxy-ethyl)-amine [ No CAS ]
  • 2
  • [ 6487-99-6 ]
  • [ 66332-86-3 ]
  • 2-Isopropyl-5-[(E)-2-m-tolyloxy-ethylimino]-2-(3,4,5-trimethoxy-phenyl)-pentanenitrile [ No CAS ]
  • 3
  • [ 6487-99-6 ]
  • [ 625-36-5 ]
  • [ 182686-58-4 ]
  • 1-(2-Benzyl-6,7-dihydro-5H-thieno[2,3-b][1,4]thiazepin-4-yl)-3-(2-m-tolyloxy-ethylamino)-propan-1-one [ No CAS ]
  • 4
  • [ 6487-99-6 ]
  • [ 588-63-6 ]
  • (3-Phenoxy-propyl)-(2-m-tolyloxy-ethyl)-amine; hydrobromide [ No CAS ]
  • 6
  • [ 6512-13-6 ]
  • excessive ethanolic NH3 [ No CAS ]
  • [ 6487-99-6 ]
  • 7
  • [ 6487-99-6 ]
  • [ 103524-19-2 ]
  • 8
  • [ 6487-99-6 ]
  • [ 51997-51-4 ]
  • 1-[carbazolyl-(4)-oxy]-3-[2-(3-methylphenoxy)-ethylamino]-propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% (a) 1-[carbazolyl-(4)-oxy]-3-[2-(3-methylphenoxy)-ethylamino]-propan-2-ol yield 43% of theory: m.p. 129-130 C., from 4-(2,3-epoxypropoxy)-carbazole and 2-(3-methylphenoxy)-ethylamine.
  • 9
  • [ 6487-99-6 ]
  • [ 941573-59-7 ]
  • [ 1066676-14-9 ]
  • 10
  • [ 6487-99-6 ]
  • [ 141109-47-9 ]
  • C17H26N2O3 [ No CAS ]
  • 11
  • [ 6488-03-5 ]
  • [ 6487-99-6 ]
  • 12
  • [ 6487-99-6 ]
  • 2,6-dimethylimidazo[1,2-a]pyrimidine-3-carboxylic acid [ No CAS ]
  • 2,6-dimethyl-N-[2-(3-methylphenoxy)ethyl]imidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]
  • 13
  • [ 6487-99-6 ]
  • 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid [ No CAS ]
  • 2,7-dimethyl-N-[2-(3-methylphenoxy)ethyl]imidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]
  • 14
  • [ 108-39-4 ]
  • [ 6487-99-6 ]
  • 15
  • [ 6487-99-6 ]
  • 3-(2-(4-chlorophenoxy)acetamido)bicyclo[1.1.1]pentane-1-carboxylic acid [ No CAS ]
  • 3-[2-(4-chlorophenoxy)acetamido]-N-[2-(3-methylphenoxy)ethyl]bicyclo[1.1.1]pentane-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl acetamide; N,N-dimethyl-formamide; at 20℃; A solution of Example lB (25 mg, 0.08 mmol) in N,N-dimethylformamide (1.0 mL) was treated with a solution of 2-(3H-[ 1 ,2,3jtriazolo[4,5-b jpyridin-3-yl)-1 ,1,3,3- tetramethylisouronium hexafluorophosphate(V) (35 mg, 0.09 mmol) in N,Ndimethylformamide (0.5 mL). Then a solution of <strong>[6487-99-6]2-(m-tolyloxy)ethanamine</strong> (12 mg, 0.08mmol) in N,N-dimethylacetamide (0.15 mL) was added followed by N,Ndiisopropylethylamine (0.037 mL, 0.21 mmol). The reaction was shaken at ambient temperature overnight and purified by HPLC (2-coupled C8 5 im 100 A columns 30 mm x 75 mm each, flow rate of 50 mL/minute, 5-90% gradient of acetonitrile in buffer (0.1% trifluoroacetic acid in water)) to provide the title compound. ?H NMR (400 MHz, DMSOd 6/D20, temperature = 27 C) oe ppm 8.06 (t, J= 5.7 Hz, 1H), 7.36- 7.29 (m, 2H), 7.15 (t, J 8.0 Hz, 1H), 7.01 - 6.93 (m, 2H), 6.77 - 6.68 (m, 3H), 4.40 (s, 2H), 3.95 (t, J 5.9 Hz, 2H),3.43 -3.31 (m, 2H), 2.25 (s, 3H), 2.17 (s, 6H). MS (APCI+) m/z 429.2 (M+H).
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl acetamide; N,N-dimethyl-formamide; at 20℃; A solution of Example IB (25 mg, 0.08 mmol) in N,N-dimethylformamide (1.0 mL) was treated with a solution of 2-(3H-[l ,2,3]triazolo[4,5-]pyridin-3-yl)- l, 1 ,3,3- tetramethylisouronium hexafluorophosphate(V) (35 mg, 0.09 mmol) in N,N-dimethylformamide (0.5 mL). Then a solution of <strong>[6487-99-6]2-(m-tolyloxy)ethanamine</strong> (12 mg, 0.08 mmol) in N,N- dimethylacetamide (0.15 mL) was added followed by N,N-diisopropylethylamine (0.037 mL, 0.21 mmol). The reaction was shaken at ambient temperature overnight and purified by HPLC (2-coupled C8 5 mupiiota 100 A columns 30 mm x 75 mm each, flow rate of 50 mL/minute, 5-90% gradient of acetonitrile in buffer (0.1 % trifluoroacetic acid in water)) to provide the title compound. JH NMR (400 MHz, DMSO-
  • 16
  • [ 6487-99-6 ]
  • (±)-9-((1-methyl-1H-imidazol-4-yl)sulfonyl)-9-azabicyclo[4.2.1]nonane-2-carboxylic acid [ No CAS ]
  • (±)-9-((1-methyl-1H-imidazol-4-yl)sulfonyl)-N-(2-(m-tolyloxy)ethyl)-9-azabicyclo[4.2.1]nonane-2-carboxamide [ No CAS ]
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