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
skype
