[ CAS No. 25475-67-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 25475-67-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25475-67-6 ]

SDS Specification

Alternatived Products of [ 25475-67-6 ]

Product Details of [ 25475-67-6 ]

CAS No. :	25475-67-6	MDL No. :	MFCD00102190
Formula :	C₉H₈N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYCKDIRCVDCQAE-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	311869
Synonyms :		Chemical Name :	Isoquinolin-3-amine

Calculated chemistry of [ 25475-67-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.15
TPSA :	38.91 ?2

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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.446 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	0.943 mg/ml ; 0.00654 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0693 mg/ml ; 0.000481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Safety of [ 25475-67-6 ]

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

Application In Synthesis of [ 25475-67-6 ]

* 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 [ 25475-67-6 ]

[ 25475-67-6 ] Synthesis Path-Downstream 1~12

1
[ 50458-77-0 ]
[ 25475-67-6 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 688
[2]Journal of Organic Chemistry,2009,vol. 74,p. 1171 - 1178

2
[ 25475-67-6 ]
[ 123-06-8 ]
[ 102781-28-2 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 2988 - 2994

3
[ 25475-67-6 ]
[ 673-40-5 ]
[ 109000-42-2 ]

Reference： [1]Tetrahedron,1986,vol. 42,p. 5415 - 5426

4
[ 25475-67-6 ]
[ 108-24-7 ]
[ 6187-27-5 ]

Yield	Reaction Conditions	Operation in experiment
	at 60℃; for 16h;	EXAMPLE 181A N-3-isoquinolinylacetamide 3-Aminoisoquinoline (495 mg, 3.44 mmol) was stirred in Ac2O (9 mL) at 60° for 16 hours. The mixture was cooled to room temperature and concentrated in vacuo to provide the title compound which was used in the next step without further purification.
	With triethylamine; In dichloromethane; at 20℃; for 3.5h;	Acetic anhydride (5.92 mL, 62.6 mmol) was added to a suspension of isoquinolin-3- amine (3.01 g, 20.9 mmol) and triethylamine (3.18 mL, 23.0 mmol) in CH2Cl2 (80 mL) at ambient temperature. The mixture was stirred 3.5 hours, then the volatiles were evaporated in vacuo. The residue was chased with toluene and concentrated in vacuo (3 x 25 mL) to provide the title compound (3.89 g) as a yellow solid. This material, which was found to also contain small quantities of acetic acid, was used without further purification. 1H NMR (300 MHz, DMSO-J6) delta 10.58 (s, IH), 9.13 (s, IH), 8.45 (s, IH), 8.04 (d, J= 7.8 Hz, IH), 7.88 (d, J= 8.2 Hz, IH), 7.69 (ddd, J= 8.2, 6.8, 1.2 Hz, IH), 7.52 (ddd, J= 7.9, 6.9, 1.0 Hz, IH), 2.13 (s, 3H).
	With triethylamine; In dichloromethane; at 20℃; for 3.5h;	Acetic anhydride (5.92 mL, 62.6 mmol) was added to a suspension of isoquinolin-3- amine (3.01 g, 20.9 mmol) and triethylamine (3.18 mL, 23.0 mmol) in CH2Cl2 (80 mL) at ambient temperature. The mixture was stirred 3.5 hours, then the volatiles were evaporated in vacuo. The residue was chased with toluene and concentrated in vacuo (3 x 25 mL) to provide the title compound (3.89 g) as a yellow solid. This material, which was found to also contain small quantities of acetic acid, was used without further purification. 1H NMR (300 MHz, DMSO-J6) delta 10.58 (s, IH), 9.13 (s, IH), 8.45 (s, IH), 8.04 (d, J= 7.8 Hz, IH), 7.88 (d, J= 8.2 Hz, IH), 7.69 (ddd, J= 8.2, 6.8, 1.2 Hz, IH), 7.52 (ddd, J= 7.9, 6.9, 1.0 Hz, IH), 2.13 (s, 3H).

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 3651 - 3660
[2]Patent: US2005/113576,2005,A1 .Location in patent: Page/Page column 50
[3]Patent: WO2010/45401,2010,A1 .Location in patent: Page/Page column 95-96
[4]Patent: WO2010/45402,2010,A1 .Location in patent: Page/Page column 94

5
[ 25475-67-6 ]
C₂₇H₂₈F₃N₅O₂ [ No CAS ]