N-Acetylglycine
- Iupac Name：2-acetamidoacetic acid
- CAS No.: 543-24-8
- Molecular Weight：117.10328
- Modify Date.: 2022-10-30 08:04
- Introduction: N-Acetylglycine is a minor constituent of numerous foods with no genotoxicity or acute toxicity. N-acetylglycine is used in biological research of peptidomimetics.
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1. Names and Identifiers
- 1.1 Name
- N-Acetylglycine
- 1.2 Synonyms
(ACETYLAMINO)ACETIC ACID (Z)-N-(1-Hydroxyethylidene)glycine 2-(Acetylamino)acetic acid AC GLY acetamidoacetic acid ACETOGLYCINE ACETURIC ACID ACETYGLYCINE ACETYL GLYCOCOLL acetylaminoacetic acid ACETYL-GLYCIN ACETYL-GLYCINE AC-GLYCINE AC-GLY-OH AKOS B029711 CH3CONHCH2COOH EINECS 208-839-6 Ethanoylaminoethanoic acid Ethanoylaminoethanoicacid Glycine, N-(1-hydroxyethylidene)-, (Z)- Glycine, N-acetyl- Glycine,N-acetyl- MFCD00004275 N-acetyl-Gly N-acetyl-glycine N-Ac-Gly-OH
- 1.3 CAS No.
- 543-24-8
- 1.4 CID
- 10972
- 1.5 EINECS(EC#)
- 208-839-6
- 1.6 Molecular Formula
- C4H7NO3 (isomer)
- 1.7 Inchi
- InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
- 1.8 InChkey
- OKJIRPAQVSHGFK-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)NCC(=O)O
- 1.10 Isomers Smiles
- CC(=O)NCC(=O)O
2. Properties
- 2.1 Density
- 1.231
- 2.1 Melting point
- 207-209℃
- 2.1 Boiling point
- 405.1 °C at 760 mmHg
- 2.1 Refractive index
- 1.4540 (estimate)
- 2.1 Flash Point
- 405.1 °C at 760 mmHg
- 2.1 Precise Quality
- 117.04300
- 2.1 PSA
- 66.40000
- 2.1 logP
- -0.40200
- 2.1 Solubility
- 26.3g/l
- 2.2 Appearance
- white powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- white to light yellow crystal powde
- 2.5 Color/Form
- White
- 2.6 pKa
- 3.669(at 25℃)
- 2.7 Water Solubility
- 2.7 g/100 mL (15 oC)
- 2.8 Stability
- Stable under normal temperatures and pressures.
- 2.9 StorageTemp
- Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: An N-acylglycine where the acyl group is specified as acetyl.
- 3.2 Purification Methods
- N-Acetylglycine is treated with acid-washed charcoal and recrystallised three times from water or EtOH/Et2O and is dried in vacuo over KOH [King & King J Am Chem Soc 78 1089 1956]. [Beilstein 4 IV 2399.] N-Acetylglycine Preparation Products And Raw materials Preparation Products
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S22;S24/25
- 4.1 Hazard Class
- IRRITANT
- 4.1 RIDADR
- 25kgs
- 4.1 WGK Germany
- 3
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
543-24-8Total: 51 Synthesis Route
9. Other Information
- 9.0 Merck
- 14,80
- 9.1 BRN
- 774114
- 9.2 Chemical Properties
- white to light yellow crystal powde
- 9.3 Definition
- ChEBI: An N-acylglycine where the acyl group is specified as acetyl.
- 9.4 Purification Methods
- N-Acetylglycine is treated with acid-washed charcoal and recrystallised three times from water or EtOH/Et2O and is dried in vacuo over KOH [King & King J Am Chem Soc 78 1089 1956]. [Beilstein 4 IV 2399.]
10. Computational chemical data
- Molecular Weight: 117.10328g/mol
- Molecular Formula: C4H7NO3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 117.042593085
- Monoisotopic Mass: 117.042593085
- Complexity: 110
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 66.4
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQCCALAAgAIAAGQGAAAAAAAAAAAAICIAAACAAAAACAAAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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