[ CAS No. 93117-08-9 ] {[proInfo.proName]}

Name: 93117-08-9|5-Aminoisoquinolin-1(2H)-one|97%
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SKU: A149710
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Quality Control of [ 93117-08-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 93117-08-9 ]

SDS Specification

Alternatived Products of [ 93117-08-9 ]

Product Details of [ 93117-08-9 ]

CAS No. :	93117-08-9	MDL No. :	MFCD06198896
Formula :	C₉H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVASVGVAQIVSEZ-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	2072
Synonyms :

Calculated chemistry of [ 93117-08-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.97
TPSA :	58.88 Å²

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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.21 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.53 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0928 mg/ml ; 0.000579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 93117-08-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 93117-08-9 ]

* 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 [ 93117-08-9 ]
Downstream synthetic route of [ 93117-08-9 ]

[ 93117-08-9 ] Synthesis Path-Upstream 1~2

1
[ 82827-08-5 ]
[ 93117-08-9 ]

Yield	Reaction Conditions	Operation in experiment
88.1%	With ammonium chloride; zinc In tetrahydrofuran; ethanol; water at 30 - 35℃; for 2 h;	268.3 mg (1.51 mmol) of 5-nitroisoquinolin-1(2H)-one is added with 376.5 mg of ammonium chloride and 2.6 ml of water in 14 ml of ethanol and 5.4 ml of tetrahydrofuran. After the addition of 1.23 g of zinc powder in portions (heating to 30 to 35° C.), it is stirred for two hours. The reaction mixture is suctioned off through a glass-fiber filter and rewashed with ethyl acetate. After the filtrate is washed with water and saturated sodium chloride solution, the organic phase is dried as usual. Filtering-off of the desiccant and spinning-off of the solvent yield 196.5 mg (88.1percent) of the desired amine. ¹H-NMR (300 MHz, DMSO-d₆): δ=5.6 (2H), 6.68 (1H), 6.87.45 (1H), 7.00 (1H), 7.17 (1H), 7.39 (1H), 11.7 (1H).
88.1%	With ethanol; water; ammonium chloride; zinc In tetrahydrofuran at 30 - 35℃; for 2 h;	5-Aminoisoquinolin-1(2H)-one 268.3 mg (1.51 mmol) of 5-nitroisoquinolin-1(2H)-one is added with 376.5 mg of ammonium chloride and 2.6 ml of water in 14 ml of ethanol and 5.4 ml of tetrahydrofuran. After addition in portions of 1.23 g of zinc powder (heating to 30 to 35° C.), it is stirred for two hours. The reaction mixture is suctioned off through a gas fiber filter and rewashed with ethyl acetate. After the filtrate is washed with water and saturated sodium chloride solution, the organic phase is dried as usual. Filtering off the desiccant and spinning off the solvent produce 196.5 mg (88.1percent) of the desired amine. ¹H-NMR (300 MHz, DMSO-d₆): δ=5.6 (2H), 6.68 (1H), 6.87.45 (1H), 7.00 (1H), 7.17 (1H), 7.39 (1H), 11.7 (1H).

Reference： [1] Patent: WO2005/35518, 2005, A1, . Location in patent: Page/Page column 24
[2] Patent: WO2005/34939, 2005, A1, . Location in patent: Page/Page column 56
[3] Patent: US2005/131226, 2005, A1, . Location in patent: Page/Page column 8-9
[4] Patent: US2005/222154, 2005, A1, . Location in patent: Page/Page column 16

2
[ 82827-08-5 ]
[ 7440-44-0 ]
[ 93117-08-9 ]

Reference： [1] Patent: US5177075, 1993, A,

[ 93117-08-9 ] Synthesis Path-Downstream 1~54

2
[ 24424-99-5 ]
[ 93117-08-9 ]
[ 438451-64-0 ]