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2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)-1-phenylpentan-1-one structure
2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)-1-phenylpentan-1-one structure

2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)-1-phenylpentan-1-one

Iupac Name:1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CAS No.:50-89-5
Molecular Weight:242.22856
1. Names and Identifiers
1.1 Name
2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)-1-phenylpentan-1-one
1.2 CAS No.
50-89-5
1.3 CID
5789
1.4 Molecular Formula
C25H32D6O3 (isomer)
1.5 Inchi
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
1.6 InChkey
IQFYYKKMVGJFEH-XLPZGREQSA-N
1.7 Canonical Smiles
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
1.8 Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
2. Properties
3.1 Melting point
187-189℃
3.1 Refractive index
33 ° (C=1, 1mol/L NaOH)
3.1 Precise Quality
242.09000
3.1 PSA
104.55000
3.1 logP
-1.51430
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
XP2071000
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:242.22856g/mol
  • Molecular Formula:C25H32D6O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:242.09027155
  • Monoisotopic Mass:242.09027155
  • Complexity:381
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:99.1
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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