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(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester structure
(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester structure

(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester

Iupac Name:9H-fluoren-9-ylmethanol
CAS No.: 24324-17-2
Molecular Weight:196.249
Modify Date.: 2022-04-10 08:04
1. Names and Identifiers
1.1 Name
(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
1.2 CAS No.
24324-17-2
1.3 CID
90466
1.4 Molecular Formula
[Pt(CH3)3((CH3)2CO)3](1+)*[BF4](1-)=[Pt(CH3)3((CH3)2CO)3][BF4] (isomer)
1.5 Inchi
InChI=1S/C14H12O/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2
1.6 InChkey
XXSCONYSQQLHTH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO
1.8 Isomers Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO
2. Properties
3.1 Melting point
104-107℃
3.1 Refractive index
1.638
3.1 Vapour pressure
6.2E-06mmHg at 25°C
3.1 Precise Quality
196.08900
3.1 PSA
20.23000
3.1 logP
2.79120
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
I; II; III
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 196.249g/mol
  • Molecular Formula: [Pt(CH3)3((CH3)2CO)3](1+)*[BF4](1-)=[Pt(CH3)3((CH3)2CO)3][BF4]
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.7
  • Exact Mass: 196.088815002
  • Monoisotopic Mass: 196.088815002
  • Complexity: 203
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 15
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAACAAADQCgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwPAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==
7. Realated Product Infomation