[ CAS No. 773-63-7 ]

Name: 773-63-7|2,3,3-Trimethyl-3H-indol-5-amine|95%
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Quality Control of [ 773-63-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 773-63-7 ]

SDS Specification

Alternatived Products of [ 773-63-7 ]

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 g/mol	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 Å²

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 ]

Yield	Reaction Conditions	Operation 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,

[ 773-63-7 ] Synthesis Path-Downstream 1~27

1
[ 463-71-8 ]
[ 773-63-7 ]
5-Isothiocyanato-2,3,3-trimethyl-3H-indole [ No CAS ]

Reference： [1]Pharmaceutical Chemistry Journal,1990,vol. 24,p. 818 - 822
Khimiko-Farmatsevticheskii Zhurnal,1990,vol. 24,p. 40 - 44

2
[ 3484-22-8 ]
[ 773-63-7 ]

Yield	Reaction Conditions	Operation in experiment
96%		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 20% 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: 96%).

Reference： [1]Patent: US2012/45851,2012,A1 .Location in patent: Page/Page column 14; 18
[2]Chemical Communications,2019,vol. 55,p. 10424 - 10427
[3]Organic and Biomolecular Chemistry,2012,vol. 10,p. 710 - 715
[4]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 976 - 977
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 1198 - 1199
[5]Journal of Physical Chemistry,1985,vol. 89,p. 3941 - 3946

3
[ 56800-26-1 ]
[ 773-63-7 ]
[ 97315-57-6 ]

Reference： [1]Journal of Physical Chemistry,1985,vol. 89,p. 3941 - 3946

4
[ 555-16-8 ]
[ 773-63-7 ]
[ 93272-84-5 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 976 - 977
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 1198 - 1199

5
[ 555-16-8 ]
[ 773-63-7 ]
[ 93272-83-4 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 976 - 977
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 1198 - 1199

6
[ 773-63-7 ]
[ 2892-51-5 ]
2-[5-Amino-3,3-dimethyl-1,3-dihydro-indol-(2E)-ylidenemethyl]-4-[1-(5-amino-3,3-dimethyl-3H-indol-2-yl)-meth-(Z)-ylidene]-3-hydroxy-cyclobut-2-enone [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 4067 - 4068

7
[ 773-63-7 ]
[ 93272-84-5 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 976 - 977
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 1198 - 1199

8
[ 60-29-7 ]
[ 3484-22-8 ]
[ 773-63-7 ]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroacetic acid;palladium-carbon; In methanol; dichloromethane; water;	5-Amino-2,3,3 Trimethyl-(3M-Indole 5-amino-2,3,3 trimethyl-(3H)-indole was synthesized as follows: 10.15 g of 5-nitro-2,3,3 trimethyl-(3H)-indole (50 mmol) was suspended in 150 ml methanol. 16.6 g ammoniumformiat followed by 380 mg 10% Pd/C is added. Reflux for 3½ hours. Filter through sea sand and remove the methanol on rotor vapour. Partition the residue between 200 mL of dichlormethane and 200 mL of water. The water phase is extracted 2 times with dichlormethane. Evaporate the combined organic phases to get the crude product. Recrystallize from heptane. Yield: 4.06 g (46.9%) In some cases the Boc protected compounds were purified by silica gel chromatography using methanol in dichlormethane. Likewise compound VII was purified on a silica gel column before use. The Boc protection groups were removed according to the following general procedure: 1 mmol Boc protected compound was dissolved in 8 mL methanol. 24 mL of trifluoroacetic acid was added. After 1 hour the compound is precipitated by the addition of 400 mL diethylether. The compound was collected by filtration and dried in an exicator. Yield approx: 0.5 mmol.

Reference： [1]Patent: US2011/230664,2011,A1

9
[ 773-63-7 ]
C₄₁H₅₈N₅O⁽¹⁺⁾*Cl^(1-) [ No CAS ]