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[ CAS No. 773-63-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 773-63-7
Chemical Structure| 773-63-7
Chemical Structure| 773-63-7
Structure of 773-63-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 773-63-7 ]

CAS No. :773-63-7 MDL No. :MFCD00614246
Formula : C11H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CPPYFOCHFCYAQQ-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :594548
Synonyms :

Calculated chemistry of [ 773-63-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.54
TPSA : 38.38 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.936 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.67 mg/ml ; 0.00961 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0297 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 773-63-7 ]

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

Application In Synthesis of [ 773-63-7 ]

* 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 [ 773-63-7 ]
  • Downstream synthetic route of [ 773-63-7 ]

[ 773-63-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3484-22-8 ]
  • [ 773-63-7 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: With hydrogenchloride; tin(II) chloride dihdyrate In water for 2 h; Reflux
Stage #2: With sodium hydrogencarbonate In water
Example 2
5-amino-2,3,3-trimethyl-(3H)-indole (product B)
A mixture of 6.6 g of product A, 43.7 g of stannous chloride dihydrate and 215 ml of hydrochloric acid is taken to reflux for two hours.
After cooling down to ambient temperature and filtration, the solid collected is solubilized in 130 ml of water.
This solution is neutralized by the addition of 20percent soda.
The precipitate formed is filtered then washed with water and dried under vacuum in the presence of phosphoric anhydride. 5.4 g of product B is obtained (Yield: 96percent).
Reference: [1] Patent: US2012/45851, 2012, A1, . Location in patent: Page/Page column 14; 18
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 4, p. 710 - 715
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1984, vol. 20, # 9, p. 976 - 977[4] Khimiya Geterotsiklicheskikh Soedinenii, 1984, vol. 20, # 9, p. 1198 - 1199
[5] Journal of Physical Chemistry, 1985, vol. 89, # 18, p. 3941 - 3946
  • 2
  • [ 60-29-7 ]
  • [ 3484-22-8 ]
  • [ 773-63-7 ]
Reference: [1] Patent: US2011/230664, 2011, A1,
  • 3
  • [ 1640-39-7 ]
  • [ 773-63-7 ]
Reference: [1] Patent: US2012/45851, 2012, A1,
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