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Home> Encyclopedia >   /  Carbonate  /  Other Inorganic Chemicals  /  Others  /  Pharmaceutical Intermediates  /  Other Inorganic Salts
Desbutyl LuMefantrine structure
Desbutyl LuMefantrine structure

Desbutyl LuMefantrine

Iupac Name:barium(2+);carbonate
CAS No.: 513-77-9
Molecular Weight:197.3359
Modify Date.: 2022-03-05 23:37
Introduction: A metabolite of Lumefantrine (L474000). Desbutyl LuMefantrineSupplier View more+
1. Names and Identifiers
1.1 Name
Desbutyl LuMefantrine
1.2 Synonyms

Desbutyl LuMefantrine (E/Z-Mixture) Desbutyl LuMefantrine (E/Z-Mixture) See D289345 for pure (Z) Desbutyl LuMefantrine(E/Z-Mixture)DiscontinuedSee D289345 for pure (Z)

1.3 CAS No.
513-77-9
1.4 CID
10563
1.5 Molecular Formula
C15H18O10S (isomer)
1.6 Inchi
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
1.7 InChkey
AYJRCSIUFZENHW-UHFFFAOYSA-L
1.8 Canonical Smiles
C(=O)([O-])[O-].[Ba+2]
1.9 Isomers Smiles
C(=O)([O-])[O-].[Ba+2]
2. Properties
3.1 Density
1.026±0.06 g/cm3(Predicted)
3.1 Melting point
811℃
3.1 Boiling point
544.4±50.0 °C(Predicted)
3.1 Refractive index
Indices of refraction: 1.529, 1.676, 1.677
3.1 Vapour pressure
Essentially zero
3.1 Precise Quality
197.89000
3.1 PSA
63.19000
3.1 logP
-2.44700
3.1 Chemical Properties
Yellow Foam
3.2 pKa
13.48±0.20(Predicted)
3.3 StorageTemp
-20?C Freezer, Under Inert Atmosphere
3. Use and Manufacturing
4.1 Usage
A metabolite of Lumefantrine (L474000). Desbutyl LuMefantrineSupplier
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Signal Word
Warning
5.1 Risk Statements
R22
5.1 Safety Statements
S24/25
5.1 Packing Group
III
5.1 Hazard Class
6.1(b)
5.1 Hazard Declaration
H302
5.1 RIDADR
UN 1564
5.1 Caution Statement
P301 + P312 + P330
5.1 WGK Germany
-
5.1 RTECS
CQ8600000
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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: 197.3359g/mol
  • Molecular Formula: C15H18O10S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 197.889991
  • Monoisotopic Mass: 197.889991
  • Complexity: 18.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 63.2
  • Heavy Atom Count: 5
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADcQAAMAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Question & Answer
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