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Home> Encyclopedia >   /  Oxide  /  Mineral  /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate
STOCK6S-89925 structure
STOCK6S-89925 structure

STOCK6S-89925

Iupac Name:gadolinium(3+);oxygen(2-)
CAS No.: 12064-62-9
Molecular Weight:362.5
Modify Date.: 2022-02-11 17:10
1. Names and Identifiers
1.1 Name
STOCK6S-89925
1.2 Synonyms

2-[4-(azepane-1-carbonyl)phenoxymethyl]-n,n-dimethyl-1-benzofuran-5-sulfonamide 2-{[4-(azepan-1-ylcarbonyl)phenoxy]methyl}-n,n-dimethyl-1-benzofuran-5-sulfonamide AKOS005671263 MCULE-1035786587 MOLPORT-008-343-611 STK942182 ZINC36358486

1.3 CAS No.
12064-62-9
1.4 CID
159427
1.5 Molecular Formula
C35H28N2O5 (isomer)
1.6 Inchi
InChI=1S/2Gd.3O/q2*+3;3*-2
1.7 InChkey
CMIHHWBVHJVIGI-UHFFFAOYSA-N
1.8 Canonical Smiles
[O-2].[O-2].[O-2].[Gd+3].[Gd+3]
1.9 Isomers Smiles
[O-2].[O-2].[O-2].[Gd+3].[Gd+3]
2. Properties
3.1 Melting point
2330 °C(lit.)
3.1 Precise Quality
363.83300
3.1 PSA
85.5
3.1 logP
-0.35640
3. Safety and Handling
4.1 Risk Statements
36
4.1 Safety Statements
39-26
4.1 WGK Germany
1
4.1 RTECS
LW4790000
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: 362.5g/mol
  • Molecular Formula: C35H28N2O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 365.83592
  • Monoisotopic Mass: 363.83297
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcQAAMAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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