[ CAS No. 1195657-97-6 ]

Name: 1195657-97-6|Ethyl(methoxy)amine hydrochloride|95%
Brand: Ambeed
SKU: A847301
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Quality Control of [ 1195657-97-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1195657-97-6 ]

SDS Specification

Alternatived Products of [ 1195657-97-6 ]

Product Details of [ 1195657-97-6 ]

CAS No. :	1195657-97-6	MDL No. :	MFCD26407751
Formula :	C₃H₁₀ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDUULGKHTMXMIF-UHFFFAOYSA-N
M.W :	111.57 g/mol	Pubchem ID :	22613948
Synonyms :

Calculated chemistry of [ 1195657-97-6 ]

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.39
TPSA :	21.26 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	10.3 mg/ml ; 0.092 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	10.0 mg/ml ; 0.09 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	21.3 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Safety of [ 1195657-97-6 ]

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 [ 1195657-97-6 ]

* 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 [ 1195657-97-6 ]

[ 1195657-97-6 ] Synthesis Path-Downstream 1~5

1
[ 74-96-4 ]
[ 3871-28-1 ]
[ 1195657-97-6 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: N-Ethoxycarbonyl-O-methylhydroxylamine With sodium hydride In N,N-dimethyl-formamide; oil at 20℃; Cooling with ice; Stage #2: ethyl bromide In N,N-dimethyl-formamide; oil at 80℃; Stage #3: With hydrogenchloride In water	E.2 A stirred mixture of N-methoxy carbamic acid ethyl ester (10.45 g, 88 mmol) in DMF (50 ml) was cooled using an ice-bath. Sodium hydride (60% dispersion in oil) (3.65 g, 91 mmol) was added portionwise and the reaction mixture was stirred at room temperature for 1 hour. Bromoethane (9.56 g, 88 mmol) was added portionwise, and reaction mixture was heated at 80° C. for 4 hours. The mixture was partitioned between H2O and 1:1 EtOAc/Et2O. The organic layer was washed with further H2O, dried (MgSO4) and concentrated in vacuo, to give an oil.

Reference： [1]Current Patent Assignee: NOVARTIS AG; Novartis (w/o Sandoz) - US2010/29670, 2010, A1 Location in patent: Page/Page column 38

2
[ 1195657-97-6 ]
[ 361392-60-1 ]
[ 1206896-28-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In tetrahydrofuran at 0 - 20℃; for 3h;	FA.1 N-Ethyl-O-methylhydroxylamine hydrochloride (Intermediate G) (3.39 g, 30.4 mmol) was suspended in dry THF (20 ml) and cooled to 0C in an ice bath while stirring. TEA (4.24 ml, 30.4 mmol) was added followed by dropwise addition of 2-tert-butyl-6-chloro-benzooxazole-7-sulfonyl chloride (US 2007/0249672 page 9) (4.68 g, 15.19 mmol) in THF (10 ml) over 2.5 hours. The reaction mixture was stirred at room temperature for 30 minutes. The reaction mixture was diluted with EtOAc and washed with H2O, brine, dried (MgSO4) and concentrated in vacuo. The residue was purified by flash chromatography, eluding with 0-10% EtOAc in iso-hexane, to yield a white solid [M+H]+ 347.2

Reference： [1]Current Patent Assignee: NOVARTIS AG; Novartis (w/o Sandoz) - US2010/29670, 2010, A1 Location in patent: Page/Page column 37

3
[ 1955485-97-8 ]
[ 1195657-97-6 ]
[ 1955486-10-8 ]

Yield	Reaction Conditions	Operation in experiment
25.09%	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 15℃; for 16h; Inert atmosphere;	6 Preparation of Compound 594 Preparation of Compound 594 (0404) (0405) A mixture of 5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo [4,3-c]pyridine-3-carboxylic acid (50.00 mg, 155.89 umol, 1.00 eq), N-methoxyethanamine (14.05 mg, 125.93 umol, 0.81 eq, HCl), HATU (59.28 mg, 155.89 umol, 1.00 eq), and DIPEA (50.37 mg, 389.74 umol, 2.50 eq) in DMF (2.00 mL) was degassed and purged with N2 for 3 times, and then the mixture was stirred at 15° C. for 16 hours under N2 atmosphere. LCMS showed the reaction was completed. The mixture was poured into water (5 mL) and stirred at 5 min. The aqueous phase was extracted with ethyl acetate (3 mL3). The combined organic phase was washed with brine (5 mL2), dried with anhydrous Na2SO4, filtered and concentrated in vacuum. The residue was purified by prep-HPLC (FA) to give N5-(3-chlorophenyl)-N3-ethyl-N3-methoxy-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxamide (15.00 mg, 39.11 umol, 25.09% yield, 98.5% purity) as a white solid. LCMS: 378/380 [M+1]. 1H NMR (400 MHz, METHANOL-d4) ppm δ 7.50-7.53 (m, 1H), 7.27-7.32 (m, 1H), 7.20-7.25 (m, 1H), 6.97-7.02 (m, 1H), 4.71 (br. s., 2H), 3.82 (t, J=5.77 Hz, 2H), 3.76 (s, 3H), 3.31-3.32 (m, 2H), 2.85 (s, 2H), 1.29 (t, J=7.03 Hz, 3H).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2016/185777, 2016, A1 Location in patent: Paragraph 0401; 0404; 0405

4
[ 593-56-6 ]
[ CAS Unavailable ]
[ 1195657-97-6 ]

Yield	Reaction Conditions	Operation in experiment
19.77%	Stage #1: N-methoxylamine hydrochloride; acetaldehyde With sodium tetrahydroborate; sodium acetate In methanol at 15℃; for 2h; Inert atmosphere; Stage #2: In methanol at 0 - 15℃; for 14h; Inert atmosphere;	6.1 Step 1: Preparation of Compound A Step 1: Preparation of Compound A (0402) (0403) A mixture of O-methylhydroxylamine (1.00 g, 11.97 mmol, 1.00 eq, HCl salt), AcONa (981.94 mg, 11.97 mmol, 1.00 eq) in MeOH (10.00 mL) was added acetaldehyde (3.96 g, 35.92 mmol, 3.00 eq) under N2, and then the mixture was stirred at 15° C. for 2 hr under N2 atmosphere. NaBH4 (1.36 g, 35.92 mmol, 3.00 eq) was added at 0° C. The resulting mixture was stirred at 15° C. for 14 hr under N2 atmosphere. TLC showed the reaction was completed. The mixture was poured into ice-water (20 mL) and stirred for 5 min. The aqueous phase was extracted with DCM (10 mL3). The combined organic phase was washed with brine (20 mL2), dried with anhydrous Na2SO4, filtered and then HCl/EA (50 mL) was added, the mixture was concentrated in vacuum to give N-methoxyethanamine (264.00 mg, 2.37 mmol, 19.77% yield, HCl) as a white oil. 1H NMR (400 MHz, METHANOL-d4) ppm δ 3.94 (s, 3H), 3.35 (q, J=7.28 Hz, 2H), 1.32 (t, J=7.28 Hz, 3H).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2016/185777, 2016, A1 Location in patent: Paragraph 0401; 0402; 0403

5
[ 3041-17-6 ]
[ 1195657-97-6 ]
[ 2727866-99-9 ]

Yield	Reaction Conditions	Operation in experiment
13.5 g	With pyridine In acetonitrile at 60℃; for 16h;	6 Example 6: Preparation of compound XIIIc To the acetonitrile (100 mL) solution of compound XV (11 g, 68.4 mmol, 1 eq.), pyridine (19.5 g) and N-ethyl-O-methylhydroxylamine hydrochloride (15 g) were added and reacted at 60 degrees for 16 hours, TLC showed that the conversion of the starting material was complete. The reaction was quenched by adding saturated NH4Cl solution. After extraction with ethyl acetate, the concentrated solution was purified by column to obtain compound XIIIc (13.5g).

Reference： [1]Current Patent Assignee: SELECTION BIOSCIENCE - CN113493430, 2021, A Location in patent: Paragraph 0226; 0341-0343

Related Products

Historical Records

Related Functional Groups of
[ 1195657-97-6 ]

Amines

[ 42548-78-7 ]

N-Ethylhydroxylamine hydrochloride

Similarity: 0.71

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Code	Phrase
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P313	Get medical advice/attention.
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
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P401
P402	Store in a dry place.
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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
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H226	Flammable liquid and vapour
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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
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Health hazards
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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
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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. 1195657-97-6 ]

Quality Control of [ 1195657-97-6 ]

Related Doc. of [ 1195657-97-6 ]

Product Details of [ 1195657-97-6 ]

Calculated chemistry of [ 1195657-97-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1195657-97-6 ]

Application In Synthesis of [ 1195657-97-6 ]

[ 1195657-97-6 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 1195657-97-6 ]

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1195657-97-6 ]