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Home> Hot Product Listed 6   > 6-(1-FLUOROETHYL)-5-IODO-4(1H)-PYRIMIDINONE
50-02-2 structure

6-(1-FLUOROETHYL)-5-IODO-4(1H)-PYRIMIDINONE

Iupac Name:(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CAS No.:50-02-2
Molecular Weight:392.46
Molecular Formula:C12H14N2O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChkey
UREBDLICKHMUKA-CXSFZGCWSA-N
Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=
O)CO)O)C)O)F)C
Properties
Melting Point
262-264 °C(lit.)
Boiling Point
457.3°C at 760 mmHg
Refractive Index
76 ° (C=1, Dioxane)
Alpha
75 o (C=1, DIOXANE)
HS Code
2937210000
Safety and Handling
Risk Statements
43-40-36/37/38-20/21/22-42/43-39/23/24/25-23/24/25-11
Safety Statements
36/37-45-36-26-22-16
Transport
UN1230 - class 3 - PG 2 - Methanol, solution
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:392.46g/mol
  • Molecular Formula:C12H14N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:392.2
  • Monoisotopic Mass:392.2
  • Complexity:805
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:94.8A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCI AqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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