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[ CAS No. 5649-36-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5649-36-5
Chemical Structure| 5649-36-5
Chemical Structure| 5649-36-5
Structure of 5649-36-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5649-36-5 ]

CAS No. :5649-36-5 MDL No. :MFCD04117975
Formula : C10H11N Boiling Point : -
Linear Structure Formula :- InChI Key :IVEOPBYBMLADDC-UHFFFAOYSA-N
M.W :145.20 Pubchem ID :138551
Synonyms :

Calculated chemistry of [ 5649-36-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.23
TPSA : 15.79 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.111 mg/ml ; 0.000766 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.231 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0134 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 5649-36-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5649-36-5 ]

* 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.

  • Upstream synthesis route of [ 5649-36-5 ]
  • Downstream synthetic route of [ 5649-36-5 ]

[ 5649-36-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 67-64-1 ]
  • [ 108-44-1 ]
  • [ 5649-36-5 ]
YieldReaction ConditionsOperation in experiment
15% With copper diacetate; palladium diacetate In dimethyl sulfoxide at 90℃; for 18 h; Sealed tube Syn th es is of 2,6-Dimethyl-1H-indole (VI): In a s ealed tube, a mixture of m-toludine (5.00 g, 0.046 mol), anhydrous copper (II) acetate (18.6 g, 0.093 mol), palladium (II) acetate (0.208 g, 0.930 mmol) and acetone (25 mL) in dimethylsulfoxide (25 mL) w as heated at 90 °C for 18 15 h. After cooling to room temperature, the reaction mixture was poured into cold w ater and then extracted with ethyl acetate (2 x 250 mL). The organic layer was separated and then washed with water and brine. The organic layer w as dried over anhydrous sodium s ulfate and then concentrated under reduced pressure to afford the crude product mixture, which was purified by column chromatography on (100-200 mesh) silica gel using an ethyl 20 acetate/hexane gradient to afford compound VI (1.0 g, 15percent). 1H NMR (400 MH z, CDCl3): δ 10.70 (s, 1 H), 7.23 (d, J= 8.00 Hz ,1H ), 7.02 (s , 1 H), 6.72 (d, J= 7.8 H z, 1 H), 6.01 (s, 1 H), 2.34 (s, 6H); MS (ESI, positive mode) m /z 146 (M H+).
Reference: [1] Patent: WO2015/73528, 2015, A1, . Location in patent: Page/Page column 102
  • 2
  • [ 52287-56-6 ]
  • [ 5649-36-5 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 26, p. 5712 - 5715
  • 3
  • [ 2050-44-4 ]
  • [ 5649-36-5 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 24, p. 8374 - 8388
[2] Canadian Journal of Research, Section B: Chemical Sciences, 1947, vol. 25, p. 1,12
[3] Journal of Organic Chemistry, 1937, vol. 2, p. 227,231
  • 4
  • [ 5326-34-1 ]
  • [ 5649-36-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 44, p. 10511 - 10515
[2] Patent: CN106631968, 2017, A,
  • 5
  • [ 3420-02-8 ]
  • [ 5649-36-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 24, p. 9480 - 9497
  • 6
  • [ 116325-11-2 ]
  • [ 5649-36-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 24, p. 9480 - 9497
  • 7
  • [ 53078-85-6 ]
  • [ 67-64-1 ]
  • [ 5649-36-5 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 8, p. 1546 - 1547
  • 8
  • [ 93721-34-7 ]
  • [ 5649-36-5 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1959, vol. 249, p. 1526
  • 9
  • [ 473575-37-0 ]
  • [ 5649-36-5 ]
  • [ 10299-61-3 ]
Reference: [1] Heterocycles, 2002, vol. 57, # 6, p. 1101 - 1107
[2] Heterocycles, 2002, vol. 57, # 6, p. 1101 - 1107
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