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F5581-2550 structure
F5581-2550 structure

F5581-2550

Iupac Name:ethyl (2R)-2-hydroxy-4-phenylbutanoate
CAS No.: 90315-82-5
Molecular Weight:208.257
Modify Date.: 2022-02-11 09:58
1. Names and Identifiers
1.1 Name
F5581-2550
1.2 Synonyms

AKOS024514148 MCULE-1337397238 MOLPORT-009-738-181 n-(6-chloro-4-methylbenzo[d]thiazol-2-yl)-n-(2-(3,5-dimethyl-1h-pyrazol-1-yl)ethyl)cyclopropanecarboxamide VU0647703-1 ZINC35597630

1.3 CAS No.
90315-82-5
1.4 CID
2733848
1.5 Molecular Formula
C20H16N2O6 (isomer)
1.6 Inchi
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
1.7 InChkey
ZJYKSSGYDPNKQS-LLVKDONJSA-N
1.8 Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)O
1.9 Isomers Smiles
CCOC(=O)[C@@H](CCC1=CC=CC=C1)O
2. Properties
3.1 Melting point
NA
3.1 Refractive index
1.503-1.505
3.1 Precise Quality
208.11000
3.1 PSA
46.53000
3.1 logP
1.54320
3. Safety and Handling
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
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: 208.257g/mol
  • Molecular Formula: C20H16N2O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.2
  • Exact Mass: 208.109944368
  • Monoisotopic Mass: 208.109944368
  • Complexity: 185
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.5
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAICAAAgAAAIiAFAAIgJMDKAERCCYAAkgAALiAeIyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation