[ CAS No. 6384-92-5 ] {[proInfo.proName]}

Name: 6384-92-5|(R)-2-(Methylamino)succinic acid|98%
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SKU: A188283
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2D 3D

Structure of 6384-92-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6384-92-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6384-92-5 ]

SDS Specification

Alternatived Products of [ 6384-92-5 ]

Product Details of [ 6384-92-5 ]

CAS No. :	6384-92-5	MDL No. :	MFCD00004226
Formula :	C₅H₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOKKHZGPKSLGJE-GSVOUGTGSA-N
M.W :	147.13	Pubchem ID :	22880
Synonyms :	N-Methyl-D-aspartic acid	Chemical Name :	(R)-2-(Methylamino)succinic acid

Calculated chemistry of [ 6384-92-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.49
TPSA :	86.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.3
Log Po/w (XLOGP3) :	-3.36
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.63
Solubility :	6260.0 mg/ml ; 42.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.12
Solubility :	19200.0 mg/ml ; 131.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.5
Solubility :	466.0 mg/ml ; 3.17 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 6384-92-5 ]

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 [ 6384-92-5 ]

* 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 [ 6384-92-5 ]
Downstream synthetic route of [ 6384-92-5 ]

[ 6384-92-5 ] Synthesis Path-Upstream 1~9

1
[ 17833-53-3 ]
[ 6384-92-5 ]

Reference： [1] Helvetica Chimica Acta, 1962, vol. 45, p. 2005 - 2011

2
[ 144300-47-0 ]
[ 6384-92-5 ]

Reference： [1] Helvetica Chimica Acta, 1962, vol. 45, p. 2005 - 2011

3
[ 89464-62-0 ]
[ 6384-92-5 ]

Reference： [1] Helvetica Chimica Acta, 1962, vol. 45, p. 2005 - 2011

4
[ 1783-96-6 ]
[ 74-88-4 ]
[ 6384-92-5 ]

Reference： [1] Journal of Medicinal and Pharmaceutical Chemistry, 1962, vol. 5, p. 1187 - 1199

5
[ 1010433-25-6 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023

6
[ 1256936-18-1 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023

7
[ 1783-96-6 ]
[ 77-78-1 ]
[ 6384-92-5 ]

Reference： [1] Journal of Medicinal and Pharmaceutical Chemistry, 1962, vol. 5, p. 1187 - 1199

8
[ 1010433-25-6 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023

9
[ 1256936-18-1 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1] Journal of Organic Chemistry, 2010, vol. 75, # 23, p. 8012 - 8023

[ 6384-92-5 ] Synthesis Path-Downstream 1~19

1
[ 71-23-8 ]
[ 6384-92-5 ]
D-N-Methyl-asparaginsaeure-di-n-propylester [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

2
[ 50-00-0 ]
[ 6384-92-5 ]
D-(-)-N,N-Dimethyl-asparaginsaeure [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

3
[ 1783-96-6 ]
[ 77-78-1 ]
[ 6384-92-5 ]

Reference： [1]Journal of medicinal and pharmaceutical chemistry,1962,vol. 5,p. 1187 - 1199

4
D-(-)-N-Methyl-N-formyl-asparaginsaeure [ No CAS ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

5
[ 1783-96-6 ]
[ 74-88-4 ]
[ 6384-92-5 ]

Reference： [1]Journal of medicinal and pharmaceutical chemistry,1962,vol. 5,p. 1187 - 1199

6
(2R,2'R)-N-<3'-(methoxycarbonyl)-2'-(methylamino)propionyl>bornane-10,2-sultam [ No CAS ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 187 - 196

7
[ 6384-92-5 ]
[ 24424-99-5 ]
(R)-2-(tert-Butoxycarbonyl-methyl-amino)-succinic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 4260 - 4263

8
(S)-β-(α-Carboxy-2-nitrobenzyl) N-methylaspartic acid trifluoroacetate salt [ No CAS ]
[ 6384-92-5 ]
(2-nitrosophenyl)glyoxalic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 4260 - 4263

9
(2R,2'R)-N-<2'-<(hydroxy)(methyl)amino>-3'-(methoxycarbonyl)propionyl>bornane-10,2-sultam [ No CAS ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 187 - 196

10
[ 17833-53-3 ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

11
[ 144300-47-0 ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

12
[ 89464-62-0 ]
[ 6384-92-5 ]

Reference： [1]Helvetica Chimica Acta,1962,vol. 45,p. 2005 - 2011

13
[ 6384-92-5 ]
[ 367-31-7 ]
[ 884047-85-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water;Heating / reflux;	Compound 76a:; To a 5.5 N HCI solution (11 mL) of 4-fluoro-1 ,2-phenylene diamine (1.32 g, 10.9 mmol) was added N- methyl-D-aspartic acid (2.00 g, 13.6 mmol). The mixture was refluxed for overnight. It was filtered after cooling down to room temperature. The filtrate was washed with ethyl acetate (10 mL) and EPO <DP n="56"/>concentrated to give the title compound. 1H NMR (CD3OD): delta 7.88 (1 H, dd, J=9.1 , 4.3Hz), 7.65 (1 H, dd, J=8.1 , 2.5Hz), 7.47 (1 H, td, 'J=9.4, 4.3Hz), 4.74 (1 H, dd, J=10.5, 4.5Hz), 4.09 (1 H, dd, J=15.3, 4.4Hz), 3.81 (1H, dd, J=15.2, 10.5Hz), 2.98 (3H, s). LCMS (APCI): 238.1 (M+H+).

Reference： [1]Patent: WO2006/40646,2006,A1 .Location in patent: Page/Page column 54-55

14
[ 6384-92-5 ]
[ 139601-90-4 ]
C₁₄H₁₇N₅O₉ [ No CAS ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 51 - 56

15
[ 1010433-25-6 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 8012 - 8023

16
[ 1256936-18-1 ]
[ 2623-91-8 ]
[ 24830-94-2 ]
[ 2480-23-1 ]
[ 6384-92-5 ]
[ 498-40-8 ]
[ 35554-98-4 ]
[ 4226-18-0 ]
[ 147-85-3 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 8012 - 8023

17
calcium N-methyl-D-aspartate [ No CAS ]
[ 6384-92-5 ]

Yield	Reaction Conditions	Operation in experiment
62.2 g	With cation exchange resin;pH 2.0;	(5) Preparation of N-methyl-D-aspartic acid:In the reaction vessel, N-methyl-D-aspartate calcium was added,With a regenerated cation exchange resin,So that N-methyl-D-aspartic acid calcium dissolved,And adjust the PH value of 2.0,The cation exchange resin column was charged to collect the effluent,And the pH of the effluent from the resin column was 4 when washed with no ion water,The collection is terminated, the collection liquid is decompressed, concentrated to a slurry,Washed with ethanol, filtered,Dried to give 62.2 g of N-methyl-D-aspartic acid.

Reference： [1]Patent: CN106916076,2017,A .Location in patent: Paragraph 0023; 0030; 0037; 0044

18
N-hydroxymethyl-D-aspartic acid dimethyl ester [ No CAS ]
[ 6384-92-5 ]

Reference： [1]Patent: CN106916076,2017,A

19
N-methyl-benzyl-aspartic acid [ No CAS ]
[ 6384-92-5 ]

Yield	Reaction Conditions	Operation in experiment
70.92%	With palladium on activated charcoal; water; In methanol; at 30 - 50℃; for 0.08333330000000001h;Autoclave;	Add 20g to a 250ml stainless steel autoclaveN-methyl-benzyl-aspartate,56 g of methanol and 30 g of purified water were stirred for 5 minutes, and the palladium carbon recovered in the previous batch was added for the first time, and the kettle was replaced with nitrogen for 3 times, and then replaced with hydrogen for 3 times.The hydrogen is pressurized to 0.3 to 0.6 MPa, and the temperature is raised to 30 to 50 C to carry out the reaction.Stop the reaction without stopping the pressure, add 40g purified water, filter, palladium charcoal recovery and use, the filtrate is naturally cooled to 0 ~ 10 C for 2h, suction filtration, drying to obtain 8.8g white solid N-methyl-aspartate , the molar yield is 70.92%;The HPLC purity was 99.9%.

Reference： [1]Patent: CN109206330,2019,A .Location in patent: Paragraph 0054; 0055; 0056; 0057; 0058; 0059; 0060-0062

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Code	Phrase
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P342	If experiencing respiratory symptoms:
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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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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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
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H336	May cause drowsiness or dizziness
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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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. 6384-92-5 ] {[proInfo.proName]}

Quality Control of [ 6384-92-5 ]

Related Doc. of [ 6384-92-5 ]

Product Details of [ 6384-92-5 ]

Calculated chemistry of [ 6384-92-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6384-92-5 ]

Application In Synthesis of [ 6384-92-5 ]

[ 6384-92-5 ] Synthesis Path-Upstream 1~9

[ 6384-92-5 ] Synthesis Path-Downstream 1~19

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry