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L-Glutamic acid, L-a-aspartyl-L-leucyl-L-prolylglycyl-L-a-glutamyl- structure
L-Glutamic acid, L-a-aspartyl-L-leucyl-L-prolylglycyl-L-a-glutamyl- structure

L-Glutamic acid, L-a-aspartyl-L-leucyl-L-prolylglycyl-L-a-glutamyl-

Iupac Name:methyl-[6-(methylamino)xanthen-3-ylidene]azanium
CAS No.:2465-29-4
Molecular Weight:239.298
1. Names and Identifiers
1.1 Name
L-Glutamic acid, L-a-aspartyl-L-leucyl-L-prolylglycyl-L-a-glutamyl-
1.2 CAS No.
2465-29-4
1.3 CID
493954
1.4 Molecular Formula
C20H25NO5 (isomer)
1.5 Inchi
InChI=1S/C15H14N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16H,1-2H3/p+1
1.6 InChkey
AZJKFDJTOJCKAN-UHFFFAOYSA-O
1.7 Canonical Smiles
CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2
1.8 Isomers Smiles
CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2
2. 3D Conformer
3. Properties
3.1 Vapour
6.68E-08mmHg at 25°C
4. Safety and Handling
4.1 Safety Statements
Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of HCl and NOx.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:239.298g/mol
  • Molecular Formula:C20H25NO5
  • Compound Is Canonicalized:True
  • Exact Mass:239.118
  • Monoisotopic Mass:239.118
  • Complexity:423
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:35.2A^2
  • Heavy Atom Count:18
  • 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: AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADAyBmAQyxoLABACg AyRiRACCCAAhIgAIiIAebJgMJiLEsZuGOCjm0BlI6AeQ0CMOCAAAAgAIAAAQAAAEABAAAAAAAAAA AA==
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