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L 155212 structure
L 155212 structure

L 155212

Iupac Name:sodium;2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-olate
CAS No.:6381-77-7
Molecular Weight:198.11
1. Names and Identifiers
1.1 Name
L 155212
1.2 Synonyms

5-Oxo-6-[(1-carboxy-3-phenylpropyl)amino]octahydrothiazolo[3,2-a]azepine-3-carboxylic acid CHEMBL322266 L-155212

1.3 CAS No.
6381-77-7
1.4 CID
23683938
1.5 Molecular Formula
C11H9ClN2O3 (isomer)
1.6 Inchi
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5-;/m1./s1
1.7 InChkey
PPASLZSBLFJQEF-RKJRWTFHSA-M
1.8 Canonical Smiles
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]
1.9 Isomers Smiles
C([C@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]
2. Properties
3.1 Melting point
154-164°C (decomposes)
3.1 Boiling point
534°C at 760 mmHg
3.1 Refractive index
97 ° (C=10, H2O)
3.1 Flash Point
196.9°C
3.1 Precise Quality
198.01400
3.1 PSA
110.05000
3.1 logP
-1.53490
3. Safety and Handling
4.1 RTECS
MP8910000
4. 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

5. Computational chemical data
  • Molecular Weight:198.11g/mol
  • Molecular Formula:C11H9ClN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:198.01403222
  • Monoisotopic Mass:198.01403222
  • Complexity:237
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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