3D Mol Similar

Fradic Acid B

Iupac Name：lanthanum(3+);oxygen(2-)

CAS No.：1312-81-8

Molecular Weight：325.8092

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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

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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：C_₄₈H_₅₀S_₄
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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