[ CAS No. 139399-66-9 ] {[proInfo.proName]}

Name: 139399-66-9|3-Chloroquinolin-8-amine|95%
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SKU: A415784
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3d Animation Molecule Structure of 139399-66-9

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Quality Control of [ 139399-66-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 139399-66-9 ]

Product Details of [ 139399-66-9 ]

CAS No. :	139399-66-9	MDL No. :	MFCD11040215
Formula :	C₉H₇ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JADNCHDIIRDJRU-UHFFFAOYSA-N
M.W :	178.62	Pubchem ID :	384170
Synonyms :

Calculated chemistry of [ 139399-66-9 ]

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 :	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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.146 mg/ml ; 0.000815 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.236 mg/ml ; 0.00132 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 139399-66-9 ]

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 [ 139399-66-9 ]

* 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.

Downstream synthetic route of [ 139399-66-9 ]

[ 139399-66-9 ] Synthesis Path-Downstream 1~16

1
[ 139399-66-9 ]
[ 5459-90-5 ]
[ 143661-58-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sulfuric acid; zinc(II) chloride

Reference： [1]Case et al. [Journal of Organic Chemistry, 1954, vol. 19, p. 31,34, 35]

2
[ 139399-66-9 ]
[ 100-35-6 ]
N,N-diethyl-N'-(3-chloro-[8]quinolyl)-ethylenediamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With ethanol

Reference： [1]Baker et al. [Journal of the American Chemical Society, 1946, vol. 68, p. 1532,1534]

3
[ 139399-66-9 ]
[ 56-81-5 ]
[ 100125-71-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; orthoarsenic acid

Reference： [1]Case et al. [Journal of Organic Chemistry, 1954, vol. 19, p. 31,34, 35]

4
[ 73868-16-3 ]
[ 139399-66-9 ]

Yield	Reaction Conditions	Operation in experiment
26%	With hydrogenchloride; iron In ethanol; water for 16h; Reflux;
	With iron; acetic acid
23.5 g	With hydrogen In methanol

With iron In methanol Inert atmosphere; Reflux;

Reference： [1]Arockiam, Percia Beatrice; Guillemard, Lucas; Wencel-Delord, Joanna [Advanced Synthesis and Catalysis, 2017, vol. 359, # 15, p. 2571 - 2579]
[2]Baker et al. [Journal of the American Chemical Society, 1946, vol. 68, p. 1532,1534]
[3]Gershon, Herman; Clarke, Donald D. [Monatshefte fur Chemie, 1991, vol. 122, # 11, p. 935 - 942]
[4]Mehndiratta, Samir; Chen, Mei-Chuan; Chao, Yuh-Hsuan; Lee, Cheng-Hsin; Liou, Jing-Ping; Lai, Mei-Jung; Lee, Hsueh-Yun [Journal of Enzyme Inhibition and Medicinal Chemistry, 2021, vol. 36, # 1, p. 74 - 84]

5
[ 139399-66-9 ]
[ 102878-83-1 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sulfuric acid In water at 220℃; for 15h;

Reference： [1]Gershon, Herman; Clarke, Donald D. [Monatshefte fur Chemie, 1991, vol. 122, # 11, p. 935 - 942]

6
[ 607-35-2 ]
[ 139399-66-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 96 percent / NCS / acetic acid / 2 h 2: 23.5 g / H₂ / 10percent Pd-C / methanol / 2280 Torr
	Multi-step reaction with 2 steps 1: sulfur dichloride 2: iron; aqueous acetic acid
	Multi-step reaction with 2 steps 1: acetic acid; N-chloro-succinimide / 3.5 h / Heating 2: iron; hydrogenchloride / ethanol; water / 16 h / Reflux

Multi-step reaction with 2 steps 1: N-chloro-succinimide; acetic acid / 1 h / 110 °C / Inert atmosphere 2: iron / methanol / Inert atmosphere; Reflux

Reference： [1]Gershon, Herman; Clarke, Donald D. [Monatshefte fur Chemie, 1991, vol. 122, # 11, p. 935 - 942]
[2]Baker et al. [Journal of the American Chemical Society, 1946, vol. 68, p. 1532,1534]
[3]Arockiam, Percia Beatrice; Guillemard, Lucas; Wencel-Delord, Joanna [Advanced Synthesis and Catalysis, 2017, vol. 359, # 15, p. 2571 - 2579]
[4]Mehndiratta, Samir; Chen, Mei-Chuan; Chao, Yuh-Hsuan; Lee, Cheng-Hsin; Liou, Jing-Ping; Lai, Mei-Jung; Lee, Hsueh-Yun [Journal of Enzyme Inhibition and Medicinal Chemistry, 2021, vol. 36, # 1, p. 74 - 84]

7
[ 139399-66-9 ]
trans-2-((R)-2-tert-butoxycarbonylamino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-cyclopropane-carboxylic acid [ No CAS ]
[ 1414878-31-1 ]

Yield	Reaction Conditions	Operation in experiment
8.4%	Stage #1: trans-2-((R)-2-tert-butoxycarbonylamino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-cyclopropane-carboxylic acid With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 0.0833333h; Stage #2: 8-amino-3-chloroquinoline In N,N-dimethyl-formamide at 20℃; for 24h;	62.a Example 62 (lS,2S)-rel-2-((R)-2-Amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[l,3]oxazin-4-yl)- cyclopropanecarboxylic acid(3-chloro-quinolin-8-yl)-amide a) { (R)-4-[(lS,2S)-rel-2-(3-Chloro-quinolin-8-ylcarbamoyl)-cyclopropyl]-5,5-difluoro-4- methyl-5,6-dihydro-4H-[l,3]oxazin-2-yl}-carbamic acid iert-butyl esterA solution of (lS,2S)-rel-2-((R)-2-ieri-butoxycarbonylamino-5,5-difluoro-4-methyl-5,6- dihydro-4H-[l,3]oxazin-4-yl)-cyclopropane-carboxylic(38 mg, 114 μιηο) (intermediate J8.1) in N,N-dimethylformamide (398 μ) was treated consecutively with 0-(7-azabenzotriazol-l-yl)- Ν,Ν,Ν',Ν'-tetramethyluronium hexafluorophosphate (HATU) (64.8 mg, 170 μιηο) and N,N- diisopropylethylamine (60.0 mg, 79.4 μ, 455 μιηο). The mixture was stirred at room temperature for 5 minutes. 3-Chloro-quinolin-8-ylamine (CAS 139399-66-9) (24.4 mg, 136 μιηο) was added and the mixture was stirred at room temperature for 24 hours. For the workup, the solvent was removed at reduced pressure. The residue was taken up in ethyl acetate and washed once with water and once with a saturated solution of sodium hydrogencarbonate. After the aqueous layer was back extracted once with ethyl acetate, the combined extracts were dried over sodium sulphate and concentrated at reduced pressure. The crude brown by chromatography on silica gel using a gradient of heptane/ethyl acetate = 100:0 to 80:20 as the eluent. Further purification was performed by preparative thin layer chromatography using a l: l-mixture of heptane and ethyl acetate as the eluent. The { (R)-4-[(lS,2S)-rel-2-(3-chloro-quinolin-8- ylcarbamoyl)-cyclopropyl]-5,5-difluoro-4-methyl-5,6-dihydro-4H-[l,3]oxazin-2-yl}-carbamic acid iert-butyl ester (4.7 mg, 8.4% yield) was obtained as a light yellow solid. MS (ISP): m/z = 495.2 [M+H]+.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG; SIENA BIOTECH S.P.A. SOCIETA' IN LIQUIDAZIONE - WO2012/156284, 2012, A1 Location in patent: Page/Page column 150-151

8
[ 139399-66-9 ]
[ 1414877-78-3 ]
{(R)-4-[(1S,2S)-rel-2-(3-chloro-quinolin-8-ylcarbamoyl)-cyclopropyl]-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl}-carbamic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
8.4%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 24h;	62.a a) {(R)-4-[(1S,2S)-rel-2-(3-Chloro-quinolin-8-ylcarbamoyl)-cyclopropyl]-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl}-carbamic acid tert-butyl ester A solution of (1S,2S)-rel-2-((R)-2-tert-butoxycarbonylamino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-cyclopropane-carboxylic (38 mg, 114 μmol) (intermediate J8.1) in N,N-dimethylformamide (398 μl) was treated consecutively with O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (HATU) (64.8 mg, 170 μmol) and N,N-diisopropylethylamine (60.0 mg, 79.4 μl, 455 μmol). The mixture was stirred at room temperature for 5 minutes. 3-Chloro-quinolin-8-ylamine (CAS 139399-66-9) (24.4 mg, 136 μmol) was added and the mixture was stirred at room temperature for 24 hours. For the workup, the solvent was removed at reduced pressure. The residue was taken up in ethyl acetate and washed once with water and once with a saturated solution of sodium hydrogencarbonate. After the aqueous layer was back extracted once with ethyl acetate, the combined extracts were dried over sodium sulphate and concentrated at reduced pressure. The crude brown by chromatography on silica gel using a gradient of heptane/ethyl acetate=100:0 to 80:20 as the eluent. Further purification was performed by preparative thin layer chromatography using a 1:1-mixture of heptane and ethyl acetate as the eluent. The {(R)-4-[(1S,2S)-rel-2-β-chloro-quinolin-8-ylcarbamoyl)-cyclopropyl]-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl}-carbamic acid tert-butyl ester (4.7 mg, 8.4% yield) was obtained as a light yellow solid. MS (ISP): m/z=495.2 [M+H]+.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG; SIENA BIOTECH S.P.A. SOCIETA' IN LIQUIDAZIONE - US2012/295900, 2012, A1 Location in patent: Page/Page column 78-79

9
[ 139399-66-9 ]
N-(3-chloro-5-(perfluorobutyl)quinolin-8-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere 2: potassium carbonate / acetone / 20 °C / Sealed tube; Inert atmosphere; Irradiation

Reference： [1]Arockiam, Percia Beatrice; Guillemard, Lucas; Wencel-Delord, Joanna [Advanced Synthesis and Catalysis, 2017, vol. 359, # 15, p. 2571 - 2579]

10
[ 139399-66-9 ]
[ 98-88-4 ]
N-(3-chloroquinolin-8-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere;

Reference： [1]Arockiam, Percia Beatrice; Guillemard, Lucas; Wencel-Delord, Joanna [Advanced Synthesis and Catalysis, 2017, vol. 359, # 15, p. 2571 - 2579]

11
[ 139399-66-9 ]
[ 625-38-7 ]
N-(3-chloroquinolin-8-yl)but-3-enamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With pyridine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane at 20℃; for 16h;

Reference： [1]Nimmagadda, Sri Krishna; Liu, Mingyu; Karunananda, Malkanthi K.; Gao, De-Wei; Apolinar, Omar; Chen, Jason S.; Liu, Peng; Engle, Keary M. [Angewandte Chemie - International Edition, 2019, vol. 58, # 12, p. 3923 - 3927][Angew. Chem., 2019, vol. 131, # 12, p. 3963 - 3967,5]

12
[ 139399-66-9 ]
C₃₀H₂₆ClN₃O₄ [ No CAS ]
C₃₀H₂₆ClN₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; pyridine / dichloromethane / 16 h / 20 °C 2: (R_a)-4-hydroxy-2,6-bis(2,4,6-tricyclohexylphenyl)dinaphtho-[1,3,2]dioxaphosphepine 4-oxide; bis(benzonitrile)palladium(II) dichloride / benzene / 48 h / 70 °C / Sealed tube; Molecular sieve; Inert atmosphere

13
[ 139399-66-9 ]
[ 1571-08-0 ]
4-[(3-chloroquinolin-8-ylamino)methyl]benzoic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane Inert atmosphere;

Reference： [1]Mehndiratta, Samir; Chen, Mei-Chuan; Chao, Yuh-Hsuan; Lee, Cheng-Hsin; Liou, Jing-Ping; Lai, Mei-Jung; Lee, Hsueh-Yun [Journal of Enzyme Inhibition and Medicinal Chemistry, 2021, vol. 36, # 1, p. 74 - 84]

14
[ 139399-66-9 ]
4-[(3-chloroquinolin-8-ylamino)methyl]-N-hydroxybenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: acetic acid; sodium tris(acetoxy)borohydride / dichloromethane / Inert atmosphere 2.1: lithium hydroxide / 1,4-dioxane / 2 h / Inert atmosphere 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere 3.2: 5 h / Inert atmosphere 4.1: methanol; trifluoroacetic acid / 5 h / 20 °C / Inert atmosphere

15
[ 139399-66-9 ]
C₁₇H₁₃ClN₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / dichloromethane / Inert atmosphere 2: lithium hydroxide / 1,4-dioxane / 2 h / Inert atmosphere

16
[ 139399-66-9 ]
C₂₂H₂₂ClN₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: acetic acid; sodium tris(acetoxy)borohydride / dichloromethane / Inert atmosphere 2.1: lithium hydroxide / 1,4-dioxane / 2 h / Inert atmosphere 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere 3.2: 5 h / Inert atmosphere

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Ghs Precautionary Statements

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Code	Phrase
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P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 139399-66-9 ] {[proInfo.proName]}

Quality Control of [ 139399-66-9 ]

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Medicinal Chemistry

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[ 139399-66-9 ] Synthesis Path-Downstream 1~16

Related Functional Groups of [ 139399-66-9 ]

Chlorides

Amines

Related Parent Nucleus of [ 139399-66-9 ]

Quinolines

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[ 139399-66-9 ]

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[ 139399-66-9 ]