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Thalidomide 4'-oxyacetamide-PEG1-amine structure
Thalidomide 4'-oxyacetamide-PEG1-amine structure

Thalidomide 4'-oxyacetamide-PEG1-amine

Iupac Name:2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
CAS No.:59-43-8
Molecular Weight:300.81
1. Names and Identifiers
1.1 Name
Thalidomide 4'-oxyacetamide-PEG1-amine
1.2 CAS No.
59-43-8
1.3 CID
6042
1.4 Molecular Formula
C28H46N2O12 (isomer)
1.5 Inchi
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
1.6 InChkey
MYVIATVLJGTBFV-UHFFFAOYSA-M
1.7 Canonical Smiles
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]
1.8 Isomers Smiles
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]
2. Properties
3.1 Melting point
128 - 129
3.1 Refractive index
1.5630 (estimate)
3.1 Precise Quality
300.08100
3.1 PSA
104.15000
3.1 logP
1.99090
3. Safety and Handling
4.1 Risk Statements
S26-S36/37/39-S22
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:300.81g/mol
  • Molecular Formula:C28H46N2O12
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:300.0811600
  • Monoisotopic Mass:300.0811600
  • Complexity:269
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104
  • Heavy Atom Count:19
  • 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:2
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