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35305-74-9 structure

N-Acetyl-L-glutamine

Iupac Name:(2S)-2-acetamido-5-amino-5-oxopentanoic acid
CAS No.:35305-74-9
EINECS(EC#): 219-647-7
Molecular Weight:188.18
Molecular Formula:C7H12N2O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

ACETYL-L-GLUTAMINE ACETYL-L-GLUTAMINE, N- AC-GLN-OH ALPHA-N-ACETYL-L-GLUTAMINE L-2-ACETAMIDOGLUTARAMIC ACID L-GLUTAMINE, N2-ACETYL- L-GLUTAMINE, N-ACETYL- N-ACETYL GLUTAMINE

1.2 Inchi
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
1.3 InChkey
KSMRODHGGIIXDV-YFKPBYRVSA-N
1.4 Canonical Smiles
CC(=O)NC(CCC(=O)N)C(=O)O
1.5 Isomers Smiles
CC(=O)N[C@@H](CCC(=O)N)C(=O)O
2. 3D Conformer
3. Properties
3.1 Appearance
white crystalline powder
3.2 Density
1.29
3.3 Melting Point
206-208 °C
3.4 Boiling Point
604.9 °C at 760 mmHg
3.5 Flash Point
319.6 °C
3.6 Alpha
-12.4 º (C=2.5% IN H2O)
3.7 HS Code
2924199090
3.8 Storage temp
2-8°C
4. Safety and Handling
4.1 Safety Statements
22-24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight:188.18g/mol
  • Molecular Formula:C7H12N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.4
  • Exact Mass:188.08
  • Monoisotopic Mass:188.08
  • Complexity:227
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:110A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAI AAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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