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Glycine,N-methyl-(CAS No. 107-97-1)

Glycine,N-methyl- C3H7NO2 (cas 107-97-1) Molecular Structure

107-97-1 Structure

Identification and Related Records

【Name】
Glycine,N-methyl-
【CAS Registry number】
107-97-1
【Synonyms】
Sarcosine(8CI)
(Methylamino)acetic acid
(Methylamino)ethanoic acid
2-(Methylamino)acetic acid
Acetic acid, (methylamino)-
Methylglycine
N-Methylaminoaceticacid
N-Methylglycine
Sarcosin
Sarcosinic acid
【EINECS(EC#)】
203-538-6
【Molecular Formula】
C3H7NO2 (Products with the same molecular formula)
【Molecular Weight】
89.09
【Inchi】
InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
【InChIKey】
FSYKKLYZXJSNPZ-UHFFFAOYSA-N
【Canonical SMILES】
CNCC(=O)O
【MOL File】
107-97-1.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.093 g/cm3
【Melting Point】
208-212℃ (dec.)
【Boiling Point】
195.1 °C at 760 mmHg
【Vapour】
0.184mmHg at 25°C
【Refractive Index】
1.4658 (20 C)
【Flash Point】
195.1 °C at 760 mmHg
【Water】
1480 g/L (20℃)
【Solubilities】
1480 g/L (20 °C) in water
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29224995
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:89.09318 [g/mol]
Molecular Formula:C3H7NO2
XLogP3:-2.8
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:89.047678
MonoIsotopic Mass:89.047678
Topological Polar Surface Area:49.3
Heavy Atom Count:6
Formal Charge:0
Complexity:52.8
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:8

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:24/25-36-26
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:1
HS Code:29224995
【Sensitive】
Hygroscopic
【Transport】
25kgs
【Specification】

The Sarcosine is an amino acid intermediate in the metabolism of choline. The IUPAC name of?this chemical?is?2-(methylamino)acetic acid. With the?CAS registry number 107-97-1,?it is also named as Glycine, N-methyl-.?The product's categories are?amino?acids series;sarcosine [sar];amino acids. It is?white crystalline powder with?a sweetish taste.?And it is soluble in water, ethanol and dilute ethanol, insoluble in ether. Additionally, people should?keep this chemical in cool and dry place and keep away from fire, heat and?water.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.29; (4)ACD/LogD (pH 7.4): -3.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.431; (13)Molar Refractivity: 21.1 cm3; (14)Molar Volume: 81.4 cm3; (15)Polarizability: 8.36×10-24 cm3; (16)Surface Tension: 37.1 dyne/cm; (17)Enthalpy of Vaporization: 47.54 kJ/mol; (18)Vapour Pressure: 0.184 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 89.047678; (21)MonoIsotopic Mass: 89.047678; (22)Topological Polar Surface Area: 49.3; (23)Heavy Atom Count: 6; (24)Complexity: 52.8.

Preparation of Sarcosine:?Digesting?the bark?of?Quillaia saponaria by hot water or aqueous ethanol, then using ether or acetone to make it precipitation.?Finally,?we can get the product?by re-crystallization and?refining.

Uses of Sarcosine: It is used as biochemical reagent, dye stabilizer, daily chemical, amino acid surfactants, health drugs fatigue recovery agent and so on. It also can react with?ethanol to get N-methyl-glycine ethyl ester. This reaction needs?reagent?aqueous HCl.


?
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CNC
2.?InChI:InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)?
3.?InChIKey:FSYKKLYZXJSNPZ-UHFFFAOYAL

Use and Manufacturing

【Usage】

Under investigation for the possible prevention of schizophrenic illness during the prodromal stage of the disease.

Biomedical Effects and Toxicity

【Biological Activity】
Endogenous inhibitor of GlyT1 that displays antipsychotic activity. Potentiates the action of glycine on the NMDA glycine binding site.
【Therapeutic Uses】
Has been found in starfish and sea urchins. It is used as intermediate in the synthesis of antienzyme agents for toothpaste. Found to be a marker for prostate cancer bioagression.
【Biomedical Effects and Toxicity】
Endogenous inhibitor of GlyT1 that displays antipsychotic activity. Potentiates the action of glycine on the NMDA glycine binding site.

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