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L-Leucine, (4-sulfophenyl)methyl ester structure
L-Leucine, (4-sulfophenyl)methyl ester structure

L-Leucine, (4-sulfophenyl)methyl ester

Iupac Name:1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CAS No.:499-04-7
Molecular Weight:141.17
1. Names and Identifiers
1.1 Name
L-Leucine, (4-sulfophenyl)methyl ester
1.2 CAS No.
499-04-7
1.3 CID
10355
1.4 EINECS(EC#)
277-484-7
1.5 Molecular Formula
C39H25CrN8O9S·H·Na (isomer)
1.6 Inchi
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
1.7 InChkey
DNJFTXKSFAMXQF-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCC=C(C1)C(=O)O
1.9 Isomers Smiles
CN1CCC=C(C1)C(=O)O
2. Properties
3.1 Melting Point
232°C (dec.)
3.2 Boiling Point
161.6°C at 760 mmHg
3.3 Vapour
0.00245mmHg at 25°C
3.4 Refractive Index
1.524
3. Safety and Handling
4.1 Safety Statements
Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
4. 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

5. Computational chemical data
  • Molecular Weight:141.17g/mol
  • Molecular Formula:C39H25CrN8O9S·H·Na
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:141.078978594
  • Monoisotopic Mass:141.078978594
  • Complexity:174
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:10
  • 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
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