[ CAS No. 68050-37-3 ] {[proInfo.proName]}

Name: 68050-37-3|5-Chloroquinolin-2-amine|97%
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SKU: A171541
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3d Animation Molecule Structure of 68050-37-3

Structure of 68050-37-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68050-37-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 68050-37-3 ]

SDS Specification

Alternatived Products of [ 68050-37-3 ]

Product Details of [ 68050-37-3 ]

CAS No. :	68050-37-3	MDL No. :	MFCD16659152
Formula :	C₉H₇ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFNYFPRSHXRDDH-UHFFFAOYSA-N
M.W :	178.62	Pubchem ID :	14067426
Synonyms :

Calculated chemistry of [ 68050-37-3 ]

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 :	1.0
Molar Refractivity :	51.16
TPSA :	38.91 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.135 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.209 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0198 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Safety of [ 68050-37-3 ]

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

Application In Synthesis of [ 68050-37-3 ]

* 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 [ 68050-37-3 ]
Downstream synthetic route of [ 68050-37-3 ]

[ 68050-37-3 ] Synthesis Path-Upstream 1~4

1
[ 59412-12-3 ]
[ 68050-37-3 ]

Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 36, p. 12657 - 12665

2
[ 6361-22-4 ]
[ 68050-37-3 ]

Reference： [1] Patent: US2003/144507, 2003, A1,
[2] Patent: EP1258252, 2002, A1,
[3] Patent: US2004/18192, 2004, A1,

3
[ 23981-22-8 ]
[ 68050-37-3 ]

Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 36, p. 12657 - 12665

4
[ 769-11-9 ]
[ 107-13-1 ]
[ 68050-37-3 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 6, p. 1098 - 1115

[ 68050-37-3 ] Synthesis Path-Downstream 1~21

1
[ 70-23-5 ]
[ 68050-37-3 ]
[ 113508-51-3 ]

Yield	Reaction Conditions	Operation in experiment
	With methyloxirane; In 1,2-dimethoxyethane; ethanol;	EXAMPLE 29 ethyl 6-chloroimidazo-[1,2-a]-quinoline-2-carboxylate 140 mg of <strong>[68050-37-3]2-amino-5-chloroquinoline</strong> were dissolved in 2.5 ml of dimethoxyethane and then a mixture of 170 mg of ethyl bromopyruvate and 30 mg of propylene oxide was added. The mixture was stirred at room temperature for 2 hours and 2 ml of ether were added. Then, the mixture was cooled in ice and the precipitated quaternary salt was filtered off, was dissolved in 5 ml of ethanol and the solution was heated at reflux for 2 hours. Then, the solvent was removed under vacuum and the residue was partitioned between sodium bicarbonate solution and chloroform. The chloroform solution was dried over magnesium sulfate and was evaporated to dryness. The residue was chromatographed over silica with chloroform as eluent and the purified product was recrystallized from ethyl acetate/petroleum ether to obtain colorless needles of ethyl 6-chloroimidazo-[1,2-a]-quinoline-2-carboxylate melting at 193-194 C. I.R. (KBr Disc): 3145 cm-1 (C--H1 stretch) 1707 cm-1 (Ester C=O) Analysis: C14 H11 N2 Cl O2. Calculated: %C 61.21; %H 4.04; %N 10.20; Found: C 61.13; H 4.05; N 10.07

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1098 - 1115
[2]Patent: US4279912,1981,A

2
[ 769-11-9 ]
[ 107-13-1 ]
[ 68050-37-3 ]