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Home> Encyclopedia >   /  Oxide  /  Mineral  /  Organic Intermediate  /  Others  /  Organic Intermediates
Fradic Acid B structure
Fradic Acid B structure

Fradic Acid B

Iupac Name:lanthanum(3+);oxygen(2-)
CAS No.:1312-81-8
Molecular Weight:325.8092
1. Names and Identifiers
1.1 Name
Fradic Acid B
1.2 Synonyms

1,3-Dioxolane-2-carboxylic acid, 4-[(1E,3E,5E)-7-methoxy-7-oxo-1,3,5-heptatrien-1-yl]-2,5-dimethyl-, (2S,4S,5S)-

1.3 CAS No.
1312-81-8
1.4 CID
150906
1.5 Molecular Formula
C48H50S4 (isomer)
1.6 Inchi
InChI=1S/2La.3O/q2*+3;3*-2
1.7 InChkey
MRELNEQAGSRDBK-UHFFFAOYSA-N
1.8 Canonical Smiles
[O-2].[O-2].[O-2].[La+3].[La+3]
1.9 Isomers Smiles
[O-2].[O-2].[O-2].[La+3].[La+3]
2. Properties
3.1 Density
1.11±0.1 g/cm3(Predicted)
3.1 Melting point
2315℃
3.1 Refractive index
1.88
3.1 Precise Quality
325.79700
3.1 PSA
43.37000
3.1 logP
-0.30600
3. Safety and Handling
4.1 Risk Statements
R36
4.1 Safety Statements
S26;S39
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
OE5330000
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. Other Information
5.0 Uses
Fradic Acid B is a polyene acid isolated from marine Streptomyces fradiae strain PTZ0025.
6. Computational chemical data
  • Molecular Weight:325.8092g/mol
  • Molecular Formula:C48H50S4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:325.79747
  • Monoisotopic Mass:325.79747
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:3
  • 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:5
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